5-[3-[6-(difluoromethylsulfanyl)-1-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]-6-methoxy-N-methylpyridine-3-carboxamide

C25H28F3N7O2S — CID 171530871

IUPAC5-[3-[6-(difluoromethylsulfanyl)-1-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]-6-methoxy-N-methylpyridine-3-carboxamide
SMILESCNC(=O)c1cnc(OC)c(NCC#Cc2cc3c(N[C@@H]4CCN(C)C[C@@H]4F)nccn3c2SC(F)F)c1
InChIInChI=1S/C25H28F3N7O2S/c1-29-22(36)16-11-19(23(37-3)32-13-16)30-7-4-5-15-12-20-21(33-18-6-9-34(2)14-17(18)26)31-8-10-35(20)24(15)38-25(27)28/h8,10-13,17-18,25,30H,6-7,9,14H2,1-3H3,(H,29,36)(H,31,33)/t17-,18+/m0/s1
InChIKeyJLVZWWHEUXQTBC-ZWKOTPCHSA-N
MW547.61 g/mol
LogP3.33
Rot. Bonds8

About 5-[3-[6-(difluoromethylsulfanyl)-1-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]-6-methoxy-N-methylpyridine-3-carboxamide

5-[3-[6-(difluoromethylsulfanyl)-1-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]-6-methoxy-N-methylpyridine-3-carboxamide (PubChem CID 171530871) has the molecular formula C25H28F3N7O2S and a molecular weight of 547.61 g/mol. Its IUPAC name is 5-[3-[6-(difluoromethylsulfanyl)-1-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]-6-methoxy-N-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-[3-[6-(difluoromethylsulfanyl)-1-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]-6-methoxy-N-methylpyridine-3-carboxamide
PubChem CID171530871
Molecular FormulaC25H28F3N7O2S
Molecular Weight547.61 g/mol
Exact Mass547.20
IUPAC Name5-[3-[6-(difluoromethylsulfanyl)-1-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]-6-methoxy-N-methylpyridine-3-carboxamide
SMILESCNC(=O)c1cnc(OC)c(NCC#Cc2cc3c(N[C@@H]4CCN(C)C[C@@H]4F)nccn3c2SC(F)F)c1
InChIInChI=1S/C25H28F3N7O2S/c1-29-22(36)16-11-19(23(37-3)32-13-16)30-7-4-5-15-12-20-21(33-18-6-9-34(2)14-17(18)26)31-8-10-35(20)24(15)38-25(27)28/h8,10-13,17-18,25,30H,6-7,9,14H2,1-3H3,(H,29,36)(H,31,33)/t17-,18+/m0/s1
InChIKeyJLVZWWHEUXQTBC-ZWKOTPCHSA-N
XLogP3.33
TPSA95.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.61
LogP ≤ 53.33
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 5-[3-[6-(difluoromethylsulfanyl)-1-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]-6-methoxy-N-methylpyridine-3-carboxamide?
The IUPAC name of 5-[3-[6-(difluoromethylsulfanyl)-1-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]-6-methoxy-N-methylpyridine-3-carboxamide (CID 171530871) is 5-[3-[6-(difluoromethylsulfanyl)-1-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]-6-methoxy-N-methylpyridine-3-carboxamide.
What is the SMILES notation for 5-[3-[6-(difluoromethylsulfanyl)-1-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]-6-methoxy-N-methylpyridine-3-carboxamide?
The canonical SMILES for 5-[3-[6-(difluoromethylsulfanyl)-1-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]-6-methoxy-N-methylpyridine-3-carboxamide is CNC(=O)c1cnc(OC)c(NCC#Cc2cc3c(N[C@@H]4CCN(C)C[C@@H]4F)nccn3c2SC(F)F)c1.
What is the InChIKey of 5-[3-[6-(difluoromethylsulfanyl)-1-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]-6-methoxy-N-methylpyridine-3-carboxamide?
The InChIKey is JLVZWWHEUXQTBC-ZWKOTPCHSA-N. The full InChI is InChI=1S/C25H28F3N7O2S/c1-29-22(36)16-11-19(23(37-3)32-13-16)30-7-4-5-15-12-20-21(33-18-6-9-34(2)14-17(18)26)31-8-10-35(20)24(15)38-25(27)28/h8,10-13,17-18,25,30H,6-7,9,14H2,1-3H3,(H,29,36)(H,31,33)/t17-,18+/m0/s1.
What are the key properties of 5-[3-[6-(difluoromethylsulfanyl)-1-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]-6-methoxy-N-methylpyridine-3-carboxamide?
5-[3-[6-(difluoromethylsulfanyl)-1-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]-6-methoxy-N-methylpyridine-3-carboxamide has a molecular weight of 547.61 g/mol, XLogP of 3.33, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[6-(difluoromethylsulfanyl)-1-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]-6-methoxy-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 171530871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).