2-[[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)pyrazin-2-yl]methylamino]acetic acid

C36H37ClF3N7O5 — CID 146297125

IUPAC2-[[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)pyrazin-2-yl]methylamino]acetic acid
SMILESCOc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Nc3nc(OC)c(CNCC(=O)O)nc3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C36H37ClF3N7O5/c1-51-34-19(15-41-16-20-10-14-29(48)43-20)9-12-27(46-34)25-8-4-7-24(31(25)37)21-5-3-6-23-22(21)11-13-26(23)45-33-32(36(38,39)40)44-28(35(47-33)52-2)17-42-18-30(49)50/h3-9,12,20,26,41-42H,10-11,13-18H2,1-2H3,(H,43,48)(H,45,47)(H,49,50)/t20-,26-/m0/s1
InChIKeyGGUREQGYVKSLHV-FNZWTVRRSA-N
MW740.18 g/mol
LogP5.54
Rot. Bonds14

About 2-[[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)pyrazin-2-yl]methylamino]acetic acid

2-[[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)pyrazin-2-yl]methylamino]acetic acid (PubChem CID 146297125) has the molecular formula C36H37ClF3N7O5 and a molecular weight of 740.18 g/mol. Its IUPAC name is 2-[[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)pyrazin-2-yl]methylamino]acetic acid.

Molecular Properties

Compound Name2-[[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)pyrazin-2-yl]methylamino]acetic acid
PubChem CID146297125
Molecular FormulaC36H37ClF3N7O5
Molecular Weight740.18 g/mol
Exact Mass739.25
IUPAC Name2-[[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)pyrazin-2-yl]methylamino]acetic acid
SMILESCOc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Nc3nc(OC)c(CNCC(=O)O)nc3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C36H37ClF3N7O5/c1-51-34-19(15-41-16-20-10-14-29(48)43-20)9-12-27(46-34)25-8-4-7-24(31(25)37)21-5-3-6-23-22(21)11-13-26(23)45-33-32(36(38,39)40)44-28(35(47-33)52-2)17-42-18-30(49)50/h3-9,12,20,26,41-42H,10-11,13-18H2,1-2H3,(H,43,48)(H,45,47)(H,49,50)/t20-,26-/m0/s1
InChIKeyGGUREQGYVKSLHV-FNZWTVRRSA-N
XLogP5.54
TPSA159.62 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.18
LogP ≤ 55.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 2-[[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)pyrazin-2-yl]methylamino]acetic acid with MolForge

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Related Compounds

US10774071, Example A-18
CID 146294651
US10774071, Example A-2
CID 146294660
US10774071, Example A-82
CID 146294670
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

Frequently Asked Questions

What is the IUPAC name of 2-[[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)pyrazin-2-yl]methylamino]acetic acid?
The IUPAC name of 2-[[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)pyrazin-2-yl]methylamino]acetic acid (CID 146297125) is 2-[[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)pyrazin-2-yl]methylamino]acetic acid.
What is the SMILES notation for 2-[[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)pyrazin-2-yl]methylamino]acetic acid?
The canonical SMILES for 2-[[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)pyrazin-2-yl]methylamino]acetic acid is COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Nc3nc(OC)c(CNCC(=O)O)nc3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.
What is the InChIKey of 2-[[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)pyrazin-2-yl]methylamino]acetic acid?
The InChIKey is GGUREQGYVKSLHV-FNZWTVRRSA-N. The full InChI is InChI=1S/C36H37ClF3N7O5/c1-51-34-19(15-41-16-20-10-14-29(48)43-20)9-12-27(46-34)25-8-4-7-24(31(25)37)21-5-3-6-23-22(21)11-13-26(23)45-33-32(36(38,39)40)44-28(35(47-33)52-2)17-42-18-30(49)50/h3-9,12,20,26,41-42H,10-11,13-18H2,1-2H3,(H,43,48)(H,45,47)(H,49,50)/t20-,26-/m0/s1.
What are the key properties of 2-[[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)pyrazin-2-yl]methylamino]acetic acid?
2-[[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)pyrazin-2-yl]methylamino]acetic acid has a molecular weight of 740.18 g/mol, XLogP of 5.54, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[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)pyrazin-2-yl]methylamino]acetic acid is sourced from PubChem (CID 146297125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).