(3R)-1-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid

C41H42ClF3N6O5 — CID 146297111

IUPAC(3R)-1-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid
SMILESCOc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Nc3nc(OC)c(CN4CC[C@@H](C(=O)O)C4)cc3C(F)(F)F)c2Cl)ccc1CN1CC2(CCC(=O)N2)C1
InChIInChI=1S/C41H42ClF3N6O5/c1-55-37-23(18-51-21-40(22-51)15-13-34(52)49-40)9-11-33(47-37)30-8-4-7-29(35(30)42)26-5-3-6-28-27(26)10-12-32(28)46-36-31(41(43,44)45)17-25(38(48-36)56-2)20-50-16-14-24(19-50)39(53)54/h3-9,11,17,24,32H,10,12-16,18-22H2,1-2H3,(H,46,48)(H,49,52)(H,53,54)/t24-,32+/m1/s1
InChIKeyKZOQCOBOIBMFCU-QNLPTKCRSA-N
MW791.27 g/mol
LogP6.97
Rot. Bonds11

About (3R)-1-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid

(3R)-1-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 146297111) has the molecular formula C41H42ClF3N6O5 and a molecular weight of 791.27 g/mol. Its IUPAC name is (3R)-1-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID146297111
Molecular FormulaC41H42ClF3N6O5
Molecular Weight791.27 g/mol
Exact Mass790.29
IUPAC Name(3R)-1-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid
SMILESCOc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Nc3nc(OC)c(CN4CC[C@@H](C(=O)O)C4)cc3C(F)(F)F)c2Cl)ccc1CN1CC2(CCC(=O)N2)C1
InChIInChI=1S/C41H42ClF3N6O5/c1-55-37-23(18-51-21-40(22-51)15-13-34(52)49-40)9-11-33(47-37)30-8-4-7-29(35(30)42)26-5-3-6-28-27(26)10-12-32(28)46-36-31(41(43,44)45)17-25(38(48-36)56-2)20-50-16-14-24(19-50)39(53)54/h3-9,11,17,24,32H,10,12-16,18-22H2,1-2H3,(H,46,48)(H,49,52)(H,53,54)/t24-,32+/m1/s1
InChIKeyKZOQCOBOIBMFCU-QNLPTKCRSA-N
XLogP6.97
TPSA129.15 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.27
LogP ≤ 56.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (3R)-1-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid (CID 146297111) is (3R)-1-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid is COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Nc3nc(OC)c(CN4CC[C@@H](C(=O)O)C4)cc3C(F)(F)F)c2Cl)ccc1CN1CC2(CCC(=O)N2)C1.
What is the InChIKey of (3R)-1-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is KZOQCOBOIBMFCU-QNLPTKCRSA-N. The full InChI is InChI=1S/C41H42ClF3N6O5/c1-55-37-23(18-51-21-40(22-51)15-13-34(52)49-40)9-11-33(47-37)30-8-4-7-29(35(30)42)26-5-3-6-28-27(26)10-12-32(28)46-36-31(41(43,44)45)17-25(38(48-36)56-2)20-50-16-14-24(19-50)39(53)54/h3-9,11,17,24,32H,10,12-16,18-22H2,1-2H3,(H,46,48)(H,49,52)(H,53,54)/t24-,32+/m1/s1.
What are the key properties of (3R)-1-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid?
(3R)-1-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 791.27 g/mol, XLogP of 6.97, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 146297111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).