(2S)-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]-2-cyclopropylacetic acid

C39H41ClF3N7O5 — CID 146297127

IUPAC(2S)-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]-2-cyclopropylacetic acid
SMILESCOc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Nc3nc(OC)c(CN[C@H](C(=O)O)C4CC4)nc3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C39H41ClF3N7O5/c1-54-36-21(17-44-18-22-12-16-31(51)46-22)11-14-29(49-36)27-8-4-7-26(32(27)40)23-5-3-6-25-24(23)13-15-28(25)48-35-34(39(41,42)43)47-30(37(50-35)55-2)19-45-33(38(52)53)20-9-10-20/h3-8,11,14,20,22,28,33,44-45H,9-10,12-13,15-19H2,1-2H3,(H,46,51)(H,48,50)(H,52,53)/t22-,28-,33-/m0/s1
InChIKeyDKXDCXCXRMOSFQ-VVRVBMPWSA-N
MW780.25 g/mol
LogP6.32
Rot. Bonds15

About (2S)-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]-2-cyclopropylacetic acid

(2S)-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]-2-cyclopropylacetic acid (PubChem CID 146297127) has the molecular formula C39H41ClF3N7O5 and a molecular weight of 780.25 g/mol. Its IUPAC name is (2S)-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]-2-cyclopropylacetic acid.

Molecular Properties

Compound Name(2S)-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]-2-cyclopropylacetic acid
PubChem CID146297127
Molecular FormulaC39H41ClF3N7O5
Molecular Weight780.25 g/mol
Exact Mass779.28
IUPAC Name(2S)-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]-2-cyclopropylacetic acid
SMILESCOc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Nc3nc(OC)c(CN[C@H](C(=O)O)C4CC4)nc3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C39H41ClF3N7O5/c1-54-36-21(17-44-18-22-12-16-31(51)46-22)11-14-29(49-36)27-8-4-7-26(32(27)40)23-5-3-6-25-24(23)13-15-28(25)48-35-34(39(41,42)43)47-30(37(50-35)55-2)19-45-33(38(52)53)20-9-10-20/h3-8,11,14,20,22,28,33,44-45H,9-10,12-13,15-19H2,1-2H3,(H,46,51)(H,48,50)(H,52,53)/t22-,28-,33-/m0/s1
InChIKeyDKXDCXCXRMOSFQ-VVRVBMPWSA-N
XLogP6.32
TPSA159.62 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.25
LogP ≤ 56.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (2S)-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]-2-cyclopropylacetic 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 (2S)-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]-2-cyclopropylacetic acid?
The IUPAC name of (2S)-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]-2-cyclopropylacetic acid (CID 146297127) is (2S)-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]-2-cyclopropylacetic acid.
What is the SMILES notation for (2S)-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]-2-cyclopropylacetic acid?
The canonical SMILES for (2S)-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]-2-cyclopropylacetic acid is COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Nc3nc(OC)c(CN[C@H](C(=O)O)C4CC4)nc3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.
What is the InChIKey of (2S)-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]-2-cyclopropylacetic acid?
The InChIKey is DKXDCXCXRMOSFQ-VVRVBMPWSA-N. The full InChI is InChI=1S/C39H41ClF3N7O5/c1-54-36-21(17-44-18-22-12-16-31(51)46-22)11-14-29(49-36)27-8-4-7-26(32(27)40)23-5-3-6-25-24(23)13-15-28(25)48-35-34(39(41,42)43)47-30(37(50-35)55-2)19-45-33(38(52)53)20-9-10-20/h3-8,11,14,20,22,28,33,44-45H,9-10,12-13,15-19H2,1-2H3,(H,46,51)(H,48,50)(H,52,53)/t22-,28-,33-/m0/s1.
What are the key properties of (2S)-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]-2-cyclopropylacetic acid?
(2S)-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]-2-cyclopropylacetic acid has a molecular weight of 780.25 g/mol, XLogP of 6.32, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-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]-2-cyclopropylacetic acid is sourced from PubChem (CID 146297127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).