(3R)-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)pyrazin-2-yl]methyl]pyrrolidine-3-carboxylic acid

C39H41ClF3N7O5 — CID 146297174

IUPAC(3R)-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)pyrazin-2-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCOc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Nc3nc(OC)c(CN4CC[C@@H](C(=O)O)C4)nc3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C39H41ClF3N7O5/c1-54-36-21(17-44-18-23-10-14-32(51)45-23)9-12-30(48-36)28-8-4-7-27(33(28)40)24-5-3-6-26-25(24)11-13-29(26)47-35-34(39(41,42)43)46-31(37(49-35)55-2)20-50-16-15-22(19-50)38(52)53/h3-9,12,22-23,29,44H,10-11,13-20H2,1-2H3,(H,45,51)(H,47,49)(H,52,53)/t22-,23+,29+/m1/s1
InChIKeyJUHYRTHRNXJFOA-AFKLWXAFSA-N
MW780.25 g/mol
LogP6.27
Rot. Bonds13

About (3R)-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)pyrazin-2-yl]methyl]pyrrolidine-3-carboxylic acid

(3R)-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)pyrazin-2-yl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 146297174) has the molecular formula C39H41ClF3N7O5 and a molecular weight of 780.25 g/mol. Its IUPAC name is (3R)-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)pyrazin-2-yl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-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)pyrazin-2-yl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID146297174
Molecular FormulaC39H41ClF3N7O5
Molecular Weight780.25 g/mol
Exact Mass779.28
IUPAC Name(3R)-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)pyrazin-2-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCOc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Nc3nc(OC)c(CN4CC[C@@H](C(=O)O)C4)nc3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C39H41ClF3N7O5/c1-54-36-21(17-44-18-23-10-14-32(51)45-23)9-12-30(48-36)28-8-4-7-27(33(28)40)24-5-3-6-26-25(24)11-13-29(26)47-35-34(39(41,42)43)46-31(37(49-35)55-2)20-50-16-15-22(19-50)38(52)53/h3-9,12,22-23,29,44H,10-11,13-20H2,1-2H3,(H,45,51)(H,47,49)(H,52,53)/t22-,23+,29+/m1/s1
InChIKeyJUHYRTHRNXJFOA-AFKLWXAFSA-N
XLogP6.27
TPSA150.83 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.25
LogP ≤ 56.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (3R)-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)pyrazin-2-yl]methyl]pyrrolidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-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)pyrazin-2-yl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-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)pyrazin-2-yl]methyl]pyrrolidine-3-carboxylic acid (CID 146297174) is (3R)-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)pyrazin-2-yl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-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)pyrazin-2-yl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-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)pyrazin-2-yl]methyl]pyrrolidine-3-carboxylic acid is COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Nc3nc(OC)c(CN4CC[C@@H](C(=O)O)C4)nc3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.
What is the InChIKey of (3R)-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)pyrazin-2-yl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is JUHYRTHRNXJFOA-AFKLWXAFSA-N. The full InChI is InChI=1S/C39H41ClF3N7O5/c1-54-36-21(17-44-18-23-10-14-32(51)45-23)9-12-30(48-36)28-8-4-7-27(33(28)40)24-5-3-6-26-25(24)11-13-29(26)47-35-34(39(41,42)43)46-31(37(49-35)55-2)20-50-16-15-22(19-50)38(52)53/h3-9,12,22-23,29,44H,10-11,13-20H2,1-2H3,(H,45,51)(H,47,49)(H,52,53)/t22-,23+,29+/m1/s1.
What are the key properties of (3R)-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)pyrazin-2-yl]methyl]pyrrolidine-3-carboxylic acid?
(3R)-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)pyrazin-2-yl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 780.25 g/mol, XLogP of 6.27, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-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)pyrazin-2-yl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 146297174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).