4-[3-[3-ethenyl-7-[[(3S,4R)-3-fluoro-1-propan-2-ylpiperidin-4-yl]amino]pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide

C29H35FN6O2 — CID 171531381

IUPAC4-[3-[3-ethenyl-7-[[(3S,4R)-3-fluoro-1-propan-2-ylpiperidin-4-yl]amino]pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide
SMILESC=Cc1c(C#CCNc2ccc(C(=O)NC)cc2OC)nn2c(N[C@@H]3CCN(C(C)C)C[C@@H]3F)cccc12
InChIInChI=1S/C29H35FN6O2/c1-6-21-23(9-8-15-32-25-13-12-20(29(37)31-4)17-27(25)38-5)34-36-26(21)10-7-11-28(36)33-24-14-16-35(19(2)3)18-22(24)30/h6-7,10-13,17,19,22,24,32-33H,1,14-16,18H2,2-5H3,(H,31,37)/t22-,24+/m0/s1
InChIKeyYUPIASHIASHMAP-LADGPHEKSA-N
MW518.64 g/mol
LogP4.04
Rot. Bonds8

About 4-[3-[3-ethenyl-7-[[(3S,4R)-3-fluoro-1-propan-2-ylpiperidin-4-yl]amino]pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide

4-[3-[3-ethenyl-7-[[(3S,4R)-3-fluoro-1-propan-2-ylpiperidin-4-yl]amino]pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide (PubChem CID 171531381) has the molecular formula C29H35FN6O2 and a molecular weight of 518.64 g/mol. Its IUPAC name is 4-[3-[3-ethenyl-7-[[(3S,4R)-3-fluoro-1-propan-2-ylpiperidin-4-yl]amino]pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name4-[3-[3-ethenyl-7-[[(3S,4R)-3-fluoro-1-propan-2-ylpiperidin-4-yl]amino]pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide
PubChem CID171531381
Molecular FormulaC29H35FN6O2
Molecular Weight518.64 g/mol
Exact Mass518.28
IUPAC Name4-[3-[3-ethenyl-7-[[(3S,4R)-3-fluoro-1-propan-2-ylpiperidin-4-yl]amino]pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide
SMILESC=Cc1c(C#CCNc2ccc(C(=O)NC)cc2OC)nn2c(N[C@@H]3CCN(C(C)C)C[C@@H]3F)cccc12
InChIInChI=1S/C29H35FN6O2/c1-6-21-23(9-8-15-32-25-13-12-20(29(37)31-4)17-27(25)38-5)34-36-26(21)10-7-11-28(36)33-24-14-16-35(19(2)3)18-22(24)30/h6-7,10-13,17,19,22,24,32-33H,1,14-16,18H2,2-5H3,(H,31,37)/t22-,24+/m0/s1
InChIKeyYUPIASHIASHMAP-LADGPHEKSA-N
XLogP4.04
TPSA82.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.64
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-ethenyl-7-[[(3S,4R)-3-fluoro-1-propan-2-ylpiperidin-4-yl]amino]pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide?
The IUPAC name of 4-[3-[3-ethenyl-7-[[(3S,4R)-3-fluoro-1-propan-2-ylpiperidin-4-yl]amino]pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide (CID 171531381) is 4-[3-[3-ethenyl-7-[[(3S,4R)-3-fluoro-1-propan-2-ylpiperidin-4-yl]amino]pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide.
What is the SMILES notation for 4-[3-[3-ethenyl-7-[[(3S,4R)-3-fluoro-1-propan-2-ylpiperidin-4-yl]amino]pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide?
The canonical SMILES for 4-[3-[3-ethenyl-7-[[(3S,4R)-3-fluoro-1-propan-2-ylpiperidin-4-yl]amino]pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide is C=Cc1c(C#CCNc2ccc(C(=O)NC)cc2OC)nn2c(N[C@@H]3CCN(C(C)C)C[C@@H]3F)cccc12.
What is the InChIKey of 4-[3-[3-ethenyl-7-[[(3S,4R)-3-fluoro-1-propan-2-ylpiperidin-4-yl]amino]pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide?
The InChIKey is YUPIASHIASHMAP-LADGPHEKSA-N. The full InChI is InChI=1S/C29H35FN6O2/c1-6-21-23(9-8-15-32-25-13-12-20(29(37)31-4)17-27(25)38-5)34-36-26(21)10-7-11-28(36)33-24-14-16-35(19(2)3)18-22(24)30/h6-7,10-13,17,19,22,24,32-33H,1,14-16,18H2,2-5H3,(H,31,37)/t22-,24+/m0/s1.
What are the key properties of 4-[3-[3-ethenyl-7-[[(3S,4R)-3-fluoro-1-propan-2-ylpiperidin-4-yl]amino]pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide?
4-[3-[3-ethenyl-7-[[(3S,4R)-3-fluoro-1-propan-2-ylpiperidin-4-yl]amino]pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide has a molecular weight of 518.64 g/mol, XLogP of 4.04, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-ethenyl-7-[[(3S,4R)-3-fluoro-1-propan-2-ylpiperidin-4-yl]amino]pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide is sourced from PubChem (CID 171531381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).