6-[3-[8-[[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-7-methoxy-3,4-dihydro-2H-isoquinolin-1-one

C26H26F4N6O2S — CID 171531306

IUPAC6-[3-[8-[[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-7-methoxy-3,4-dihydro-2H-isoquinolin-1-one
SMILESCOc1cc2c(cc1NCC#Cc1nc3c(N[C@@H]4CN(C)C[C@@H]4F)cccn3c1SC(F)(F)F)CCNC2=O
InChIInChI=1S/C26H26F4N6O2S/c1-35-13-17(27)21(14-35)33-18-6-4-10-36-23(18)34-19(25(36)39-26(28,29)30)5-3-8-31-20-11-15-7-9-32-24(37)16(15)12-22(20)38-2/h4,6,10-12,17,21,31,33H,7-9,13-14H2,1-2H3,(H,32,37)/t17-,21+/m0/s1
InChIKeyBAGYSWJLYNBQJS-LAUBAEHRSA-N
MW562.59 g/mol
LogP3.77
Rot. Bonds6

About 6-[3-[8-[[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-7-methoxy-3,4-dihydro-2H-isoquinolin-1-one

6-[3-[8-[[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-7-methoxy-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 171531306) has the molecular formula C26H26F4N6O2S and a molecular weight of 562.59 g/mol. Its IUPAC name is 6-[3-[8-[[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-7-methoxy-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[3-[8-[[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-7-methoxy-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID171531306
Molecular FormulaC26H26F4N6O2S
Molecular Weight562.59 g/mol
Exact Mass562.18
IUPAC Name6-[3-[8-[[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-7-methoxy-3,4-dihydro-2H-isoquinolin-1-one
SMILESCOc1cc2c(cc1NCC#Cc1nc3c(N[C@@H]4CN(C)C[C@@H]4F)cccn3c1SC(F)(F)F)CCNC2=O
InChIInChI=1S/C26H26F4N6O2S/c1-35-13-17(27)21(14-35)33-18-6-4-10-36-23(18)34-19(25(36)39-26(28,29)30)5-3-8-31-20-11-15-7-9-32-24(37)16(15)12-22(20)38-2/h4,6,10-12,17,21,31,33H,7-9,13-14H2,1-2H3,(H,32,37)/t17-,21+/m0/s1
InChIKeyBAGYSWJLYNBQJS-LAUBAEHRSA-N
XLogP3.77
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 ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-[3-[8-[[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-7-methoxy-3,4-dihydro-2H-isoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[8-[[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-7-methoxy-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 6-[3-[8-[[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-7-methoxy-3,4-dihydro-2H-isoquinolin-1-one (CID 171531306) is 6-[3-[8-[[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-7-methoxy-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[3-[8-[[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-7-methoxy-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 6-[3-[8-[[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-7-methoxy-3,4-dihydro-2H-isoquinolin-1-one is COc1cc2c(cc1NCC#Cc1nc3c(N[C@@H]4CN(C)C[C@@H]4F)cccn3c1SC(F)(F)F)CCNC2=O.
What is the InChIKey of 6-[3-[8-[[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-7-methoxy-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is BAGYSWJLYNBQJS-LAUBAEHRSA-N. The full InChI is InChI=1S/C26H26F4N6O2S/c1-35-13-17(27)21(14-35)33-18-6-4-10-36-23(18)34-19(25(36)39-26(28,29)30)5-3-8-31-20-11-15-7-9-32-24(37)16(15)12-22(20)38-2/h4,6,10-12,17,21,31,33H,7-9,13-14H2,1-2H3,(H,32,37)/t17-,21+/m0/s1.
What are the key properties of 6-[3-[8-[[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-7-methoxy-3,4-dihydro-2H-isoquinolin-1-one?
6-[3-[8-[[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-7-methoxy-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 562.59 g/mol, XLogP of 3.77, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[8-[[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-7-methoxy-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 171531306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).