1-[(3R)-3-[7-butoxy-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methoxypyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-propoxypyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one

C88H89F3N12O12 — CID 160814006

IUPAC1-[(3R)-3-[7-butoxy-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methoxypyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-propoxypyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4cccc(OC)c4F)cc3)c3cncc(OCCC)c32)C1.C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4cccc(OC)c4F)cc3)c3cncc(OCCCC)c32)C1.C=CC(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4cccc(OC)c4F)cc3)c3cncc(OC)c32)C1
InChIInChI=1S/C31H33FN4O4.C30H31FN4O4.C27H25FN4O4/c1-4-6-17-39-27-19-33-18-24-30(34-36(31(24)27)22-9-8-16-35(20-22)28(37)5-2)21-12-14-23(15-13-21)40-26-11-7-10-25(38-3)29(26)32;1-4-16-38-26-18-32-17-23-29(33-35(30(23)26)21-8-7-15-34(19-21)27(36)5-2)20-11-13-22(14-12-20)39-25-10-6-9-24(37-3)28(25)31;1-4-24(33)31-13-12-18(16-31)32-27-20(14-29-15-23(27)35-3)26(30-32)17-8-10-19(11-9-17)36-22-7-5-6-21(34-2)25(22)28/h5,7,10-15,18-19,22H,2,4,6,8-9,16-17,20H2,1,3H3;5-6,9-14,17-18,21H,2,4,7-8,15-16,19H2,1,3H3;4-11,14-15,18H,1,12-13,16H2,2-3H3/t22-;21-;18-/m111/s1
InChIKeySEQZMFAPRFCNBT-QTXPRPQXSA-N
MW1563.75 g/mol
LogP17.75
Rot. Bonds26

About 1-[(3R)-3-[7-butoxy-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methoxypyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-propoxypyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[7-butoxy-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methoxypyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-propoxypyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 160814006) has the molecular formula C88H89F3N12O12 and a molecular weight of 1563.75 g/mol. Its IUPAC name is 1-[(3R)-3-[7-butoxy-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methoxypyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-propoxypyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[7-butoxy-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methoxypyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-propoxypyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID160814006
Molecular FormulaC88H89F3N12O12
Molecular Weight1563.75 g/mol
Exact Mass1562.67
IUPAC Name1-[(3R)-3-[7-butoxy-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methoxypyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-propoxypyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4cccc(OC)c4F)cc3)c3cncc(OCCC)c32)C1.C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4cccc(OC)c4F)cc3)c3cncc(OCCCC)c32)C1.C=CC(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4cccc(OC)c4F)cc3)c3cncc(OC)c32)C1
InChIInChI=1S/C31H33FN4O4.C30H31FN4O4.C27H25FN4O4/c1-4-6-17-39-27-19-33-18-24-30(34-36(31(24)27)22-9-8-16-35(20-22)28(37)5-2)21-12-14-23(15-13-21)40-26-11-7-10-25(38-3)29(26)32;1-4-16-38-26-18-32-17-23-29(33-35(30(23)26)21-8-7-15-34(19-21)27(36)5-2)20-11-13-22(14-12-20)39-25-10-6-9-24(37-3)28(25)31;1-4-24(33)31-13-12-18(16-31)32-27-20(14-29-15-23(27)35-3)26(30-32)17-8-10-19(11-9-17)36-22-7-5-6-21(34-2)25(22)28/h5,7,10-15,18-19,22H,2,4,6,8-9,16-17,20H2,1,3H3;5-6,9-14,17-18,21H,2,4,7-8,15-16,19H2,1,3H3;4-11,14-15,18H,1,12-13,16H2,2-3H3/t22-;21-;18-/m111/s1
InChIKeySEQZMFAPRFCNBT-QTXPRPQXSA-N
XLogP17.75
TPSA236.13 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds26
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001563.75
LogP ≤ 517.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[(3R)-3-[7-butoxy-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methoxypyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-propoxypyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

1-[(3R)-3-[7-(2-aminoethoxy)-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 139465274
1-[3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-hydroxypyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 130247909
1-[(3R)-3-[7-[2-(dimethylamino)ethoxy]-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]but-2-yn-1-one
CID 130247731
1-[(3R)-3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-propan-2-yloxypyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 130247993
1-[3-[7-(2-aminoethoxy)-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-(oxolan-3-yloxy)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-propan-2-yloxypyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 159482941
1-[3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-(oxolan-3-yloxy)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 146616152
1-[(3R)-3-[3-[4-(2-fluoro-3-methylphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[3-[4-(2-fluoro-3-methylphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[3-[4-(2-methoxy-3-methylphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 158955455
1-[3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 139465263
1-[2-[[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methoxypyrazolo[4,3-c]pyridin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 130247050
4-[4-[7-fluoro-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]phenoxy]pyridine-3-carbonitrile
CID 134521449
1-[3-[3-[4-(2-chloro-3-fluorophenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 130247399
1-[(3R)-3-[3-[4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 130409142

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[7-butoxy-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methoxypyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-propoxypyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-[7-butoxy-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methoxypyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-propoxypyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 160814006) is 1-[(3R)-3-[7-butoxy-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methoxypyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-propoxypyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-[7-butoxy-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methoxypyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-propoxypyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-[7-butoxy-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methoxypyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-propoxypyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4cccc(OC)c4F)cc3)c3cncc(OCCC)c32)C1.C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4cccc(OC)c4F)cc3)c3cncc(OCCCC)c32)C1.C=CC(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4cccc(OC)c4F)cc3)c3cncc(OC)c32)C1.
What is the InChIKey of 1-[(3R)-3-[7-butoxy-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methoxypyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-propoxypyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is SEQZMFAPRFCNBT-QTXPRPQXSA-N. The full InChI is InChI=1S/C31H33FN4O4.C30H31FN4O4.C27H25FN4O4/c1-4-6-17-39-27-19-33-18-24-30(34-36(31(24)27)22-9-8-16-35(20-22)28(37)5-2)21-12-14-23(15-13-21)40-26-11-7-10-25(38-3)29(26)32;1-4-16-38-26-18-32-17-23-29(33-35(30(23)26)21-8-7-15-34(19-21)27(36)5-2)20-11-13-22(14-12-20)39-25-10-6-9-24(37-3)28(25)31;1-4-24(33)31-13-12-18(16-31)32-27-20(14-29-15-23(27)35-3)26(30-32)17-8-10-19(11-9-17)36-22-7-5-6-21(34-2)25(22)28/h5,7,10-15,18-19,22H,2,4,6,8-9,16-17,20H2,1,3H3;5-6,9-14,17-18,21H,2,4,7-8,15-16,19H2,1,3H3;4-11,14-15,18H,1,12-13,16H2,2-3H3/t22-;21-;18-/m111/s1.
What are the key properties of 1-[(3R)-3-[7-butoxy-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methoxypyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-propoxypyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-[7-butoxy-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methoxypyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-propoxypyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 1563.75 g/mol, XLogP of 17.75, 26 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[7-butoxy-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methoxypyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-propoxypyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 160814006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).