6-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-5-methoxy-2,3-dihydroisoindol-1-one

C26H26F4N6O2S — CID 171530720

IUPAC6-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-5-methoxy-2,3-dihydroisoindol-1-one
SMILESCOc1cc2c(cc1NCC#Cc1nc3c(N[C@@H]4CCN(C)C[C@@H]4F)cccn3c1SC(F)(F)F)C(=O)NC2
InChIInChI=1S/C26H26F4N6O2S/c1-35-10-7-18(17(27)14-35)33-19-6-4-9-36-23(19)34-20(25(36)39-26(28,29)30)5-3-8-31-21-12-16-15(11-22(21)38-2)13-32-24(16)37/h4,6,9,11-12,17-18,31,33H,7-8,10,13-14H2,1-2H3,(H,32,37)/t17-,18+/m0/s1
InChIKeyRCGCXIKZKWZWNJ-ZWKOTPCHSA-N
MW562.59 g/mol
LogP4.12
Rot. Bonds6

About 6-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-5-methoxy-2,3-dihydroisoindol-1-one

6-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-5-methoxy-2,3-dihydroisoindol-1-one (PubChem CID 171530720) has the molecular formula C26H26F4N6O2S and a molecular weight of 562.59 g/mol. Its IUPAC name is 6-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-5-methoxy-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name6-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-5-methoxy-2,3-dihydroisoindol-1-one
PubChem CID171530720
Molecular FormulaC26H26F4N6O2S
Molecular Weight562.59 g/mol
Exact Mass562.18
IUPAC Name6-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-5-methoxy-2,3-dihydroisoindol-1-one
SMILESCOc1cc2c(cc1NCC#Cc1nc3c(N[C@@H]4CCN(C)C[C@@H]4F)cccn3c1SC(F)(F)F)C(=O)NC2
InChIInChI=1S/C26H26F4N6O2S/c1-35-10-7-18(17(27)14-35)33-19-6-4-9-36-23(19)34-20(25(36)39-26(28,29)30)5-3-8-31-21-12-16-15(11-22(21)38-2)13-32-24(16)37/h4,6,9,11-12,17-18,31,33H,7-8,10,13-14H2,1-2H3,(H,32,37)/t17-,18+/m0/s1
InChIKeyRCGCXIKZKWZWNJ-ZWKOTPCHSA-N
XLogP4.12
TPSA82.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.59
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-5-methoxy-2,3-dihydroisoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-5-methoxy-2,3-dihydroisoindol-1-one?
The IUPAC name of 6-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-5-methoxy-2,3-dihydroisoindol-1-one (CID 171530720) is 6-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-5-methoxy-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 6-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-5-methoxy-2,3-dihydroisoindol-1-one?
The canonical SMILES for 6-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-5-methoxy-2,3-dihydroisoindol-1-one is COc1cc2c(cc1NCC#Cc1nc3c(N[C@@H]4CCN(C)C[C@@H]4F)cccn3c1SC(F)(F)F)C(=O)NC2.
What is the InChIKey of 6-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-5-methoxy-2,3-dihydroisoindol-1-one?
The InChIKey is RCGCXIKZKWZWNJ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C26H26F4N6O2S/c1-35-10-7-18(17(27)14-35)33-19-6-4-9-36-23(19)34-20(25(36)39-26(28,29)30)5-3-8-31-21-12-16-15(11-22(21)38-2)13-32-24(16)37/h4,6,9,11-12,17-18,31,33H,7-8,10,13-14H2,1-2H3,(H,32,37)/t17-,18+/m0/s1.
What are the key properties of 6-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-5-methoxy-2,3-dihydroisoindol-1-one?
6-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-5-methoxy-2,3-dihydroisoindol-1-one has a molecular weight of 562.59 g/mol, XLogP of 4.12, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-5-methoxy-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 171530720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).