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

C25H27F4N7O2S — CID 171531033

IUPAC4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-c]pyrimidin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide
SMILESCNC(=O)c1ccc(NCC#Cc2nn3c(N[C@@H]4CCN(C)C[C@@H]4F)nccc3c2SC(F)(F)F)c(OC)c1
InChIInChI=1S/C25H27F4N7O2S/c1-30-23(37)15-6-7-18(21(13-15)38-3)31-10-4-5-19-22(39-25(27,28)29)20-8-11-32-24(36(20)34-19)33-17-9-12-35(2)14-16(17)26/h6-8,11,13,16-17,31H,9-10,12,14H2,1-3H3,(H,30,37)(H,32,33)/t16-,17+/m0/s1
InChIKeyLDLVBUKYFDXOSE-DLBZAZTESA-N
MW565.60 g/mol
LogP3.63
Rot. Bonds7

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

4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-c]pyrimidin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide (PubChem CID 171531033) has the molecular formula C25H27F4N7O2S and a molecular weight of 565.60 g/mol. Its IUPAC name is 4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-c]pyrimidin-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-(trifluoromethylsulfanyl)pyrazolo[1,5-c]pyrimidin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide
PubChem CID171531033
Molecular FormulaC25H27F4N7O2S
Molecular Weight565.60 g/mol
Exact Mass565.19
IUPAC Name4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-c]pyrimidin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide
SMILESCNC(=O)c1ccc(NCC#Cc2nn3c(N[C@@H]4CCN(C)C[C@@H]4F)nccc3c2SC(F)(F)F)c(OC)c1
InChIInChI=1S/C25H27F4N7O2S/c1-30-23(37)15-6-7-18(21(13-15)38-3)31-10-4-5-19-22(39-25(27,28)29)20-8-11-32-24(36(20)34-19)33-17-9-12-35(2)14-16(17)26/h6-8,11,13,16-17,31H,9-10,12,14H2,1-3H3,(H,30,37)(H,32,33)/t16-,17+/m0/s1
InChIKeyLDLVBUKYFDXOSE-DLBZAZTESA-N
XLogP3.63
TPSA95.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.60
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-(trifluoromethylsulfanyl)pyrazolo[1,5-c]pyrimidin-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-(trifluoromethylsulfanyl)pyrazolo[1,5-c]pyrimidin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide (CID 171531033) is 4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-c]pyrimidin-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-(trifluoromethylsulfanyl)pyrazolo[1,5-c]pyrimidin-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-(trifluoromethylsulfanyl)pyrazolo[1,5-c]pyrimidin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide is CNC(=O)c1ccc(NCC#Cc2nn3c(N[C@@H]4CCN(C)C[C@@H]4F)nccc3c2SC(F)(F)F)c(OC)c1.
What is the InChIKey of 4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-c]pyrimidin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide?
The InChIKey is LDLVBUKYFDXOSE-DLBZAZTESA-N. The full InChI is InChI=1S/C25H27F4N7O2S/c1-30-23(37)15-6-7-18(21(13-15)38-3)31-10-4-5-19-22(39-25(27,28)29)20-8-11-32-24(36(20)34-19)33-17-9-12-35(2)14-16(17)26/h6-8,11,13,16-17,31H,9-10,12,14H2,1-3H3,(H,30,37)(H,32,33)/t16-,17+/m0/s1.
What are the key properties of 4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-c]pyrimidin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide?
4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-c]pyrimidin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide has a molecular weight of 565.60 g/mol, XLogP of 3.63, 7 rotatable bonds, 3 hydrogen bond donors, and 9 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-(trifluoromethylsulfanyl)pyrazolo[1,5-c]pyrimidin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide is sourced from PubChem (CID 171531033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).