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

C28H33FN6O2 — CID 171531091

IUPAC4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-[(Z)-prop-1-enyl]pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide
SMILESC/C=C\c1c(C#CCNc2ccc(C(=O)NC)cc2OC)nn2c(N[C@@H]3CCN(C)C[C@@H]3F)cccc12
InChIInChI=1S/C28H33FN6O2/c1-5-8-20-22(9-7-15-31-24-13-12-19(28(36)30-2)17-26(24)37-4)33-35-25(20)10-6-11-27(35)32-23-14-16-34(3)18-21(23)29/h5-6,8,10-13,17,21,23,31-32H,14-16,18H2,1-4H3,(H,30,36)/b8-5-/t21-,23+/m0/s1
InChIKeyYNMTXRYYHVSALK-ICPWDBRTSA-N
MW504.61 g/mol
LogP3.65
Rot. Bonds7

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

4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-[(Z)-prop-1-enyl]pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide (PubChem CID 171531091) has the molecular formula C28H33FN6O2 and a molecular weight of 504.61 g/mol. Its IUPAC name is 4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-[(Z)-prop-1-enyl]pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-[(Z)-prop-1-enyl]pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide
PubChem CID171531091
Molecular FormulaC28H33FN6O2
Molecular Weight504.61 g/mol
Exact Mass504.26
IUPAC Name4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-[(Z)-prop-1-enyl]pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide
SMILESC/C=C\c1c(C#CCNc2ccc(C(=O)NC)cc2OC)nn2c(N[C@@H]3CCN(C)C[C@@H]3F)cccc12
InChIInChI=1S/C28H33FN6O2/c1-5-8-20-22(9-7-15-31-24-13-12-19(28(36)30-2)17-26(24)37-4)33-35-25(20)10-6-11-27(35)32-23-14-16-34(3)18-21(23)29/h5-6,8,10-13,17,21,23,31-32H,14-16,18H2,1-4H3,(H,30,36)/b8-5-/t21-,23+/m0/s1
InChIKeyYNMTXRYYHVSALK-ICPWDBRTSA-N
XLogP3.65
TPSA82.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.61
LogP ≤ 53.65
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-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-[(Z)-prop-1-enyl]pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide?
The IUPAC name of 4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-[(Z)-prop-1-enyl]pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide (CID 171531091) is 4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-[(Z)-prop-1-enyl]pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide.
What is the SMILES notation for 4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-[(Z)-prop-1-enyl]pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide?
The canonical SMILES for 4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-[(Z)-prop-1-enyl]pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide is C/C=C\c1c(C#CCNc2ccc(C(=O)NC)cc2OC)nn2c(N[C@@H]3CCN(C)C[C@@H]3F)cccc12.
What is the InChIKey of 4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-[(Z)-prop-1-enyl]pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide?
The InChIKey is YNMTXRYYHVSALK-ICPWDBRTSA-N. The full InChI is InChI=1S/C28H33FN6O2/c1-5-8-20-22(9-7-15-31-24-13-12-19(28(36)30-2)17-26(24)37-4)33-35-25(20)10-6-11-27(35)32-23-14-16-34(3)18-21(23)29/h5-6,8,10-13,17,21,23,31-32H,14-16,18H2,1-4H3,(H,30,36)/b8-5-/t21-,23+/m0/s1.
What are the key properties of 4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-[(Z)-prop-1-enyl]pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide?
4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-[(Z)-prop-1-enyl]pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide has a molecular weight of 504.61 g/mol, XLogP of 3.65, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-[(Z)-prop-1-enyl]pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide is sourced from PubChem (CID 171531091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).