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

C30H31FN4O4 — CID 130247054

IUPAC1-[(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
InChIInChI=1S/C30H31FN4O4/c1-4-16-38-26-18-32-17-23-29(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/h5-6,9-14,17-18,21H,2,4,7-8,15-16,19H2,1,3H3/t21-/m1/s1
InChIKeyBHEAVYOHCHGZGT-OAQYLSRUSA-N
MW530.60 g/mol
LogP6.18
Rot. Bonds9

About 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-[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 130247054) has the molecular formula C30H31FN4O4 and a molecular weight of 530.60 g/mol. Its IUPAC name is 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-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-propoxypyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID130247054
Molecular FormulaC30H31FN4O4
Molecular Weight530.60 g/mol
Exact Mass530.23
IUPAC Name1-[(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
InChIInChI=1S/C30H31FN4O4/c1-4-16-38-26-18-32-17-23-29(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/h5-6,9-14,17-18,21H,2,4,7-8,15-16,19H2,1,3H3/t21-/m1/s1
InChIKeyBHEAVYOHCHGZGT-OAQYLSRUSA-N
XLogP6.18
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.60
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-propoxypyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 130247054) is 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-[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-[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.
What is the InChIKey of 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 BHEAVYOHCHGZGT-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H31FN4O4/c1-4-16-38-26-18-32-17-23-29(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/h5-6,9-14,17-18,21H,2,4,7-8,15-16,19H2,1,3H3/t21-/m1/s1.
What are the key properties of 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-[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 530.60 g/mol, XLogP of 6.18, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 130247054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).