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

C39H40ClF3N6O5 — CID 146297241

IUPAC1-[[5-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)-2-pyridinyl]methylamino]cyclopropane-1-carboxylic acid
SMILESCOc1cc(N[C@H]2CCc3c(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)c(OC)n5)c4Cl)cccc32)c(C(F)(F)F)nc1CNC1(C(=O)O)CC1
InChIInChI=1S/C39H40ClF3N6O5/c1-53-32-17-30(35(39(41,42)43)48-31(32)20-45-38(15-16-38)37(51)52)47-28-13-11-24-23(5-3-6-25(24)28)26-7-4-8-27(34(26)40)29-12-9-21(36(49-29)54-2)18-44-19-22-10-14-33(50)46-22/h3-9,12,17,22,28,44-45,47H,10-11,13-16,18-20H2,1-2H3,(H,46,50)(H,51,52)/t22-,28-/m0/s1
InChIKeyFLCVAQWJIJGPSX-DWACAAAGSA-N
MW765.23 g/mol
LogP6.67
Rot. Bonds14

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

1-[[5-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)-2-pyridinyl]methylamino]cyclopropane-1-carboxylic acid (PubChem CID 146297241) has the molecular formula C39H40ClF3N6O5 and a molecular weight of 765.23 g/mol. Its IUPAC name is 1-[[5-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)-2-pyridinyl]methylamino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[5-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)-2-pyridinyl]methylamino]cyclopropane-1-carboxylic acid
PubChem CID146297241
Molecular FormulaC39H40ClF3N6O5
Molecular Weight765.23 g/mol
Exact Mass764.27
IUPAC Name1-[[5-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)-2-pyridinyl]methylamino]cyclopropane-1-carboxylic acid
SMILESCOc1cc(N[C@H]2CCc3c(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)c(OC)n5)c4Cl)cccc32)c(C(F)(F)F)nc1CNC1(C(=O)O)CC1
InChIInChI=1S/C39H40ClF3N6O5/c1-53-32-17-30(35(39(41,42)43)48-31(32)20-45-38(15-16-38)37(51)52)47-28-13-11-24-23(5-3-6-25(24)28)26-7-4-8-27(34(26)40)29-12-9-21(36(49-29)54-2)18-44-19-22-10-14-33(50)46-22/h3-9,12,17,22,28,44-45,47H,10-11,13-16,18-20H2,1-2H3,(H,46,50)(H,51,52)/t22-,28-/m0/s1
InChIKeyFLCVAQWJIJGPSX-DWACAAAGSA-N
XLogP6.67
TPSA146.73 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.23
LogP ≤ 56.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)-2-pyridinyl]methylamino]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[5-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)-2-pyridinyl]methylamino]cyclopropane-1-carboxylic acid (CID 146297241) is 1-[[5-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)-2-pyridinyl]methylamino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[5-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)-2-pyridinyl]methylamino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[5-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)-2-pyridinyl]methylamino]cyclopropane-1-carboxylic acid is COc1cc(N[C@H]2CCc3c(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)c(OC)n5)c4Cl)cccc32)c(C(F)(F)F)nc1CNC1(C(=O)O)CC1.
What is the InChIKey of 1-[[5-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)-2-pyridinyl]methylamino]cyclopropane-1-carboxylic acid?
The InChIKey is FLCVAQWJIJGPSX-DWACAAAGSA-N. The full InChI is InChI=1S/C39H40ClF3N6O5/c1-53-32-17-30(35(39(41,42)43)48-31(32)20-45-38(15-16-38)37(51)52)47-28-13-11-24-23(5-3-6-25(24)28)26-7-4-8-27(34(26)40)29-12-9-21(36(49-29)54-2)18-44-19-22-10-14-33(50)46-22/h3-9,12,17,22,28,44-45,47H,10-11,13-16,18-20H2,1-2H3,(H,46,50)(H,51,52)/t22-,28-/m0/s1.
What are the key properties of 1-[[5-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)-2-pyridinyl]methylamino]cyclopropane-1-carboxylic acid?
1-[[5-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)-2-pyridinyl]methylamino]cyclopropane-1-carboxylic acid has a molecular weight of 765.23 g/mol, XLogP of 6.67, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)-2-pyridinyl]methylamino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 146297241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).