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

C24H26F3N7O2S — CID 171530810

IUPAC5-[3-[6-(difluoromethylsulfanyl)-1-[[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-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]4CN(C)C[C@@H]4F)nccn3c2SC(F)F)c1
InChIInChI=1S/C24H26F3N7O2S/c1-28-21(35)15-9-17(22(36-3)31-11-15)29-6-4-5-14-10-19-20(32-18-13-33(2)12-16(18)25)30-7-8-34(19)23(14)37-24(26)27/h7-11,16,18,24,29H,6,12-13H2,1-3H3,(H,28,35)(H,30,32)/t16-,18+/m0/s1
InChIKeyGSFHAKKESREXQK-FUHWJXTLSA-N
MW533.58 g/mol
LogP2.94
Rot. Bonds8

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

5-[3-[6-(difluoromethylsulfanyl)-1-[[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-yl]amino]pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]-6-methoxy-N-methylpyridine-3-carboxamide (PubChem CID 171530810) has the molecular formula C24H26F3N7O2S and a molecular weight of 533.58 g/mol. Its IUPAC name is 5-[3-[6-(difluoromethylsulfanyl)-1-[[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-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-[[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-yl]amino]pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]-6-methoxy-N-methylpyridine-3-carboxamide
PubChem CID171530810
Molecular FormulaC24H26F3N7O2S
Molecular Weight533.58 g/mol
Exact Mass533.18
IUPAC Name5-[3-[6-(difluoromethylsulfanyl)-1-[[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-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]4CN(C)C[C@@H]4F)nccn3c2SC(F)F)c1
InChIInChI=1S/C24H26F3N7O2S/c1-28-21(35)15-9-17(22(36-3)31-11-15)29-6-4-5-14-10-19-20(32-18-13-33(2)12-16(18)25)30-7-8-34(19)23(14)37-24(26)27/h7-11,16,18,24,29H,6,12-13H2,1-3H3,(H,28,35)(H,30,32)/t16-,18+/m0/s1
InChIKeyGSFHAKKESREXQK-FUHWJXTLSA-N
XLogP2.94
TPSA95.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.58
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[6-(difluoromethylsulfanyl)-1-[[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-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-[[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-yl]amino]pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]-6-methoxy-N-methylpyridine-3-carboxamide (CID 171530810) is 5-[3-[6-(difluoromethylsulfanyl)-1-[[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-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-[[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-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-[[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-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]4CN(C)C[C@@H]4F)nccn3c2SC(F)F)c1.
What is the InChIKey of 5-[3-[6-(difluoromethylsulfanyl)-1-[[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-yl]amino]pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]-6-methoxy-N-methylpyridine-3-carboxamide?
The InChIKey is GSFHAKKESREXQK-FUHWJXTLSA-N. The full InChI is InChI=1S/C24H26F3N7O2S/c1-28-21(35)15-9-17(22(36-3)31-11-15)29-6-4-5-14-10-19-20(32-18-13-33(2)12-16(18)25)30-7-8-34(19)23(14)37-24(26)27/h7-11,16,18,24,29H,6,12-13H2,1-3H3,(H,28,35)(H,30,32)/t16-,18+/m0/s1.
What are the key properties of 5-[3-[6-(difluoromethylsulfanyl)-1-[[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-yl]amino]pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]-6-methoxy-N-methylpyridine-3-carboxamide?
5-[3-[6-(difluoromethylsulfanyl)-1-[[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-yl]amino]pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]-6-methoxy-N-methylpyridine-3-carboxamide has a molecular weight of 533.58 g/mol, XLogP of 2.94, 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-[[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-yl]amino]pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]-6-methoxy-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 171530810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).