1-[[5-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)methylamino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methylamino]cyclopropane-1-carboxylic acid

C39H42ClF3N6O5 — CID 146297119

IUPAC1-[[5-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)methylamino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methylamino]cyclopropane-1-carboxylic acid
SMILESCOc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Nc3nc(OC)c(CNC4(C(=O)O)CC4)nc3C(F)(F)F)c2Cl)ccc1CNCC1CC(C)(O)C1
InChIInChI=1S/C39H42ClF3N6O5/c1-37(52)16-21(17-37)18-44-19-22-10-12-29(48-34(22)53-2)27-9-5-8-26(31(27)40)23-6-4-7-25-24(23)11-13-28(25)47-33-32(39(41,42)43)46-30(35(49-33)54-3)20-45-38(14-15-38)36(50)51/h4-10,12,21,28,44-45,52H,11,13-20H2,1-3H3,(H,47,49)(H,50,51)/t21?,28-,37?/m0/s1
InChIKeyIXPMALYVFGIYIL-FCLQCAHCSA-N
MW767.25 g/mol
LogP6.95
Rot. Bonds14

About 1-[[5-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)methylamino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methylamino]cyclopropane-1-carboxylic acid

1-[[5-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)methylamino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methylamino]cyclopropane-1-carboxylic acid (PubChem CID 146297119) has the molecular formula C39H42ClF3N6O5 and a molecular weight of 767.25 g/mol. Its IUPAC name is 1-[[5-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)methylamino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methylamino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[5-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)methylamino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methylamino]cyclopropane-1-carboxylic acid
PubChem CID146297119
Molecular FormulaC39H42ClF3N6O5
Molecular Weight767.25 g/mol
Exact Mass766.29
IUPAC Name1-[[5-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)methylamino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methylamino]cyclopropane-1-carboxylic acid
SMILESCOc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Nc3nc(OC)c(CNC4(C(=O)O)CC4)nc3C(F)(F)F)c2Cl)ccc1CNCC1CC(C)(O)C1
InChIInChI=1S/C39H42ClF3N6O5/c1-37(52)16-21(17-37)18-44-19-22-10-12-29(48-34(22)53-2)27-9-5-8-26(31(27)40)23-6-4-7-25-24(23)11-13-28(25)47-33-32(39(41,42)43)46-30(35(49-33)54-3)20-45-38(14-15-38)36(50)51/h4-10,12,21,28,44-45,52H,11,13-20H2,1-3H3,(H,47,49)(H,50,51)/t21?,28-,37?/m0/s1
InChIKeyIXPMALYVFGIYIL-FCLQCAHCSA-N
XLogP6.95
TPSA150.75 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.25
LogP ≤ 56.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 1-[[5-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)methylamino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methylamino]cyclopropane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US10774071, Example A-18
CID 146294651
US10774071, Example A-2
CID 146294660
US10774071, Example A-39
CID 146297105
US10774071, Example A-34
CID 146297106
US10774071, Example A-40
CID 146297107
US10774071, Example A-41
CID 146297108
US10774071, Example A-55
CID 146297109
US10774071, Example A-49
CID 146297110
US10774071, Example A-24
CID 146297111
US10774071, Example A-69
CID 146297112
US10774071, Example A-79
CID 146297114
US10774071, Example A-81
CID 146297115

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)methylamino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methylamino]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[5-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)methylamino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methylamino]cyclopropane-1-carboxylic acid (CID 146297119) is 1-[[5-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)methylamino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methylamino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[5-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)methylamino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methylamino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[5-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)methylamino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methylamino]cyclopropane-1-carboxylic acid is COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Nc3nc(OC)c(CNC4(C(=O)O)CC4)nc3C(F)(F)F)c2Cl)ccc1CNCC1CC(C)(O)C1.
What is the InChIKey of 1-[[5-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)methylamino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methylamino]cyclopropane-1-carboxylic acid?
The InChIKey is IXPMALYVFGIYIL-FCLQCAHCSA-N. The full InChI is InChI=1S/C39H42ClF3N6O5/c1-37(52)16-21(17-37)18-44-19-22-10-12-29(48-34(22)53-2)27-9-5-8-26(31(27)40)23-6-4-7-25-24(23)11-13-28(25)47-33-32(39(41,42)43)46-30(35(49-33)54-3)20-45-38(14-15-38)36(50)51/h4-10,12,21,28,44-45,52H,11,13-20H2,1-3H3,(H,47,49)(H,50,51)/t21?,28-,37?/m0/s1.
What are the key properties of 1-[[5-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)methylamino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methylamino]cyclopropane-1-carboxylic acid?
1-[[5-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)methylamino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methylamino]cyclopropane-1-carboxylic acid has a molecular weight of 767.25 g/mol, XLogP of 6.95, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)methylamino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methylamino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 146297119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).