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

C27H29FN6O2 — CID 171531050

IUPAC4-[3-[3-ethynyl-7-[[(3S,4R)-3-fluoro-1-methylpiperidin-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@@H]3F)cccc12
InChIInChI=1S/C27H29FN6O2/c1-5-19-21(8-7-14-30-23-12-11-18(27(35)29-2)16-25(23)36-4)32-34-24(19)9-6-10-26(34)31-22-13-15-33(3)17-20(22)28/h1,6,9-12,16,20,22,30-31H,13-15,17H2,2-4H3,(H,29,35)/t20-,22+/m0/s1
InChIKeyJZBSJUIGFPOMQB-RBBKRZOGSA-N
MW488.57 g/mol
LogP2.60
Rot. Bonds6

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

4-[3-[3-ethynyl-7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide (PubChem CID 171531050) has the molecular formula C27H29FN6O2 and a molecular weight of 488.57 g/mol. Its IUPAC name is 4-[3-[3-ethynyl-7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name4-[3-[3-ethynyl-7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide
PubChem CID171531050
Molecular FormulaC27H29FN6O2
Molecular Weight488.57 g/mol
Exact Mass488.23
IUPAC Name4-[3-[3-ethynyl-7-[[(3S,4R)-3-fluoro-1-methylpiperidin-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@@H]3F)cccc12
InChIInChI=1S/C27H29FN6O2/c1-5-19-21(8-7-14-30-23-12-11-18(27(35)29-2)16-25(23)36-4)32-34-24(19)9-6-10-26(34)31-22-13-15-33(3)17-20(22)28/h1,6,9-12,16,20,22,30-31H,13-15,17H2,2-4H3,(H,29,35)/t20-,22+/m0/s1
InChIKeyJZBSJUIGFPOMQB-RBBKRZOGSA-N
XLogP2.60
TPSA82.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[3-[3-ethynyl-7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-ethynyl-7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide?
The IUPAC name of 4-[3-[3-ethynyl-7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide (CID 171531050) is 4-[3-[3-ethynyl-7-[[(3S,4R)-3-fluoro-1-methylpiperidin-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-ethynyl-7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide?
The canonical SMILES for 4-[3-[3-ethynyl-7-[[(3S,4R)-3-fluoro-1-methylpiperidin-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@@H]3F)cccc12.
What is the InChIKey of 4-[3-[3-ethynyl-7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide?
The InChIKey is JZBSJUIGFPOMQB-RBBKRZOGSA-N. The full InChI is InChI=1S/C27H29FN6O2/c1-5-19-21(8-7-14-30-23-12-11-18(27(35)29-2)16-25(23)36-4)32-34-24(19)9-6-10-26(34)31-22-13-15-33(3)17-20(22)28/h1,6,9-12,16,20,22,30-31H,13-15,17H2,2-4H3,(H,29,35)/t20-,22+/m0/s1.
What are the key properties of 4-[3-[3-ethynyl-7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide?
4-[3-[3-ethynyl-7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide has a molecular weight of 488.57 g/mol, XLogP of 2.60, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-ethynyl-7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide is sourced from PubChem (CID 171531050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).