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

C27H24F2N4O3 — CID 130247430

IUPAC1-[(3R)-3-[7-fluoro-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[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(F)c32)C1
InChIInChI=1S/C27H24F2N4O3/c1-3-24(34)32-13-5-6-18(16-32)33-27-20(14-30-15-21(27)28)26(31-33)17-9-11-19(12-10-17)36-23-8-4-7-22(35-2)25(23)29/h3-4,7-12,14-15,18H,1,5-6,13,16H2,2H3/t18-/m1/s1
InChIKeyBGCDOGXPUOUARY-GOSISDBHSA-N
MW490.51 g/mol
LogP5.53
Rot. Bonds6

About 1-[(3R)-3-[7-fluoro-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-[7-fluoro-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 130247430) has the molecular formula C27H24F2N4O3 and a molecular weight of 490.51 g/mol. Its IUPAC name is 1-[(3R)-3-[7-fluoro-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[7-fluoro-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID130247430
Molecular FormulaC27H24F2N4O3
Molecular Weight490.51 g/mol
Exact Mass490.18
IUPAC Name1-[(3R)-3-[7-fluoro-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[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(F)c32)C1
InChIInChI=1S/C27H24F2N4O3/c1-3-24(34)32-13-5-6-18(16-32)33-27-20(14-30-15-21(27)28)26(31-33)17-9-11-19(12-10-17)36-23-8-4-7-22(35-2)25(23)29/h3-4,7-12,14-15,18H,1,5-6,13,16H2,2H3/t18-/m1/s1
InChIKeyBGCDOGXPUOUARY-GOSISDBHSA-N
XLogP5.53
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.51
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[7-fluoro-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-[7-fluoro-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 130247430) is 1-[(3R)-3-[7-fluoro-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-[7-fluoro-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-[7-fluoro-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[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(F)c32)C1.
What is the InChIKey of 1-[(3R)-3-[7-fluoro-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is BGCDOGXPUOUARY-GOSISDBHSA-N. The full InChI is InChI=1S/C27H24F2N4O3/c1-3-24(34)32-13-5-6-18(16-32)33-27-20(14-30-15-21(27)28)26(31-33)17-9-11-19(12-10-17)36-23-8-4-7-22(35-2)25(23)29/h3-4,7-12,14-15,18H,1,5-6,13,16H2,2H3/t18-/m1/s1.
What are the key properties of 1-[(3R)-3-[7-fluoro-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-[7-fluoro-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 490.51 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[7-fluoro-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 130247430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).