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

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

3-[3-[6-(difluoromethylsulfanyl)-1-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]-4-methoxy-N-methylbenzamide (PubChem CID 171531040) has the molecular formula C26H29F3N6O2S and a molecular weight of 546.62 g/mol. Its IUPAC name is 3-[3-[6-(difluoromethylsulfanyl)-1-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]-4-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name	3-[3-[6-(difluoromethylsulfanyl)-1-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]-4-methoxy-N-methylbenzamide
PubChem CID	171531040
Molecular Formula	C26H29F3N6O2S
Molecular Weight	546.62 g/mol
Exact Mass	546.20
IUPAC Name	3-[3-[6-(difluoromethylsulfanyl)-1-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]-4-methoxy-N-methylbenzamide
SMILES	CNC(=O)c1ccc(OC)c(NCC#Cc2cc3c(N[C@@H]4CCN(C)C[C@@H]4F)nccn3c2SC(F)F)c1
InChI	InChI=1S/C26H29F3N6O2S/c1-30-24(36)16-6-7-22(37-3)20(13-16)31-9-4-5-17-14-21-23(33-19-8-11-34(2)15-18(19)27)32-10-12-35(21)25(17)38-26(28)29/h6-7,10,12-14,18-19,26,31H,8-9,11,15H2,1-3H3,(H,30,36)(H,32,33)/t18-,19+/m0/s1
InChIKey	OQPXFUCWVHTDQF-RBUKOAKNSA-N
XLogP	3.93
TPSA	82.93 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	8
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.62
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[3-[6-(difluoromethylsulfanyl)-1-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]-4-methoxy-N-methylbenzamide?

The IUPAC name of 3-[3-[6-(difluoromethylsulfanyl)-1-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]-4-methoxy-N-methylbenzamide (CID 171531040) is 3-[3-[6-(difluoromethylsulfanyl)-1-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]-4-methoxy-N-methylbenzamide.

What is the SMILES notation for 3-[3-[6-(difluoromethylsulfanyl)-1-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]-4-methoxy-N-methylbenzamide?

The canonical SMILES for 3-[3-[6-(difluoromethylsulfanyl)-1-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]-4-methoxy-N-methylbenzamide is CNC(=O)c1ccc(OC)c(NCC#Cc2cc3c(N[C@@H]4CCN(C)C[C@@H]4F)nccn3c2SC(F)F)c1.

What is the InChIKey of 3-[3-[6-(difluoromethylsulfanyl)-1-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]-4-methoxy-N-methylbenzamide?

The InChIKey is OQPXFUCWVHTDQF-RBUKOAKNSA-N. The full InChI is InChI=1S/C26H29F3N6O2S/c1-30-24(36)16-6-7-22(37-3)20(13-16)31-9-4-5-17-14-21-23(33-19-8-11-34(2)15-18(19)27)32-10-12-35(21)25(17)38-26(28)29/h6-7,10,12-14,18-19,26,31H,8-9,11,15H2,1-3H3,(H,30,36)(H,32,33)/t18-,19+/m0/s1.

What are the key properties of 3-[3-[6-(difluoromethylsulfanyl)-1-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]-4-methoxy-N-methylbenzamide?

3-[3-[6-(difluoromethylsulfanyl)-1-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]-4-methoxy-N-methylbenzamide has a molecular weight of 546.62 g/mol, XLogP of 3.93, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[6-(difluoromethylsulfanyl)-1-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]-4-methoxy-N-methylbenzamide is sourced from PubChem (CID 171531040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).