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

C28H33FN6O3S — CID 178125598

IUPAC3-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-sulfanylpyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxy-N-(3-methyloxetan-3-yl)benzamide
SMILESCOc1ccc(C(=O)NC2(C)COC2)cc1NCC#Cc1nn2c(N[C@@H]3CCN(C)C[C@@H]3F)cccc2c1S
InChIInChI=1S/C28H33FN6O3S/c1-28(16-38-17-28)32-27(36)18-9-10-24(37-3)22(14-18)30-12-5-6-21-26(39)23-7-4-8-25(35(23)33-21)31-20-11-13-34(2)15-19(20)29/h4,7-10,14,19-20,30-31,39H,11-13,15-17H2,1-3H3,(H,32,36)/t19-,20+/m0/s1
InChIKeyIRPGIWBZBFDPNR-VQTJNVASSA-N
MW552.68 g/mol
LogP3.07
Rot. Bonds7

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

3-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-sulfanylpyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxy-N-(3-methyloxetan-3-yl)benzamide (PubChem CID 178125598) has the molecular formula C28H33FN6O3S and a molecular weight of 552.68 g/mol. Its IUPAC name is 3-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-sulfanylpyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxy-N-(3-methyloxetan-3-yl)benzamide.

Molecular Properties

Compound Name3-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-sulfanylpyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxy-N-(3-methyloxetan-3-yl)benzamide
PubChem CID178125598
Molecular FormulaC28H33FN6O3S
Molecular Weight552.68 g/mol
Exact Mass552.23
IUPAC Name3-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-sulfanylpyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxy-N-(3-methyloxetan-3-yl)benzamide
SMILESCOc1ccc(C(=O)NC2(C)COC2)cc1NCC#Cc1nn2c(N[C@@H]3CCN(C)C[C@@H]3F)cccc2c1S
InChIInChI=1S/C28H33FN6O3S/c1-28(16-38-17-28)32-27(36)18-9-10-24(37-3)22(14-18)30-12-5-6-21-26(39)23-7-4-8-25(35(23)33-21)31-20-11-13-34(2)15-19(20)29/h4,7-10,14,19-20,30-31,39H,11-13,15-17H2,1-3H3,(H,32,36)/t19-,20+/m0/s1
InChIKeyIRPGIWBZBFDPNR-VQTJNVASSA-N
XLogP3.07
TPSA92.16 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.68
LogP ≤ 53.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-sulfanylpyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxy-N-(3-methyloxetan-3-yl)benzamide?
The IUPAC name of 3-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-sulfanylpyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxy-N-(3-methyloxetan-3-yl)benzamide (CID 178125598) is 3-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-sulfanylpyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxy-N-(3-methyloxetan-3-yl)benzamide.
What is the SMILES notation for 3-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-sulfanylpyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxy-N-(3-methyloxetan-3-yl)benzamide?
The canonical SMILES for 3-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-sulfanylpyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxy-N-(3-methyloxetan-3-yl)benzamide is COc1ccc(C(=O)NC2(C)COC2)cc1NCC#Cc1nn2c(N[C@@H]3CCN(C)C[C@@H]3F)cccc2c1S.
What is the InChIKey of 3-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-sulfanylpyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxy-N-(3-methyloxetan-3-yl)benzamide?
The InChIKey is IRPGIWBZBFDPNR-VQTJNVASSA-N. The full InChI is InChI=1S/C28H33FN6O3S/c1-28(16-38-17-28)32-27(36)18-9-10-24(37-3)22(14-18)30-12-5-6-21-26(39)23-7-4-8-25(35(23)33-21)31-20-11-13-34(2)15-19(20)29/h4,7-10,14,19-20,30-31,39H,11-13,15-17H2,1-3H3,(H,32,36)/t19-,20+/m0/s1.
What are the key properties of 3-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-sulfanylpyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxy-N-(3-methyloxetan-3-yl)benzamide?
3-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-sulfanylpyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxy-N-(3-methyloxetan-3-yl)benzamide has a molecular weight of 552.68 g/mol, XLogP of 3.07, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-sulfanylpyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-4-methoxy-N-(3-methyloxetan-3-yl)benzamide is sourced from PubChem (CID 178125598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).