(3S)-1-[[3-methoxy-5-[[(1S)-4-[2-methyl-3-[[3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-6-(trifluoromethyl)pyrazin-2-yl]methyl]pyrrolidine-3-carboxylic acid

C42H44F3N9O4 — CID 175514107

IUPAC(3S)-1-[[3-methoxy-5-[[(1S)-4-[2-methyl-3-[[3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-6-(trifluoromethyl)pyrazin-2-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCOc1nc(N[C@H]2CCc3c(-c4cccc(Nc5nccc6cc(CNCC7CCC(=O)N7)cnc56)c4C)cccc32)c(C(F)(F)F)nc1CN1CC[C@H](C(=O)O)C1
InChIInChI=1S/C42H44F3N9O4/c1-23-28(5-4-8-32(23)51-38-36-25(13-15-47-38)17-24(19-48-36)18-46-20-27-9-12-35(55)49-27)29-6-3-7-31-30(29)10-11-33(31)52-39-37(42(43,44)45)50-34(40(53-39)58-2)22-54-16-14-26(21-54)41(56)57/h3-8,13,15,17,19,26-27,33,46H,9-12,14,16,18,20-22H2,1-2H3,(H,47,51)(H,49,55)(H,52,53)(H,56,57)/t26-,27?,33-/m0/s1
InChIKeyTYIYBTFNLGPZGA-HTQNKSCPSA-N
MW795.87 g/mol
LogP6.54
Rot. Bonds13

About (3S)-1-[[3-methoxy-5-[[(1S)-4-[2-methyl-3-[[3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-6-(trifluoromethyl)pyrazin-2-yl]methyl]pyrrolidine-3-carboxylic acid

(3S)-1-[[3-methoxy-5-[[(1S)-4-[2-methyl-3-[[3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-6-(trifluoromethyl)pyrazin-2-yl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 175514107) has the molecular formula C42H44F3N9O4 and a molecular weight of 795.87 g/mol. Its IUPAC name is (3S)-1-[[3-methoxy-5-[[(1S)-4-[2-methyl-3-[[3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-6-(trifluoromethyl)pyrazin-2-yl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[[3-methoxy-5-[[(1S)-4-[2-methyl-3-[[3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-6-(trifluoromethyl)pyrazin-2-yl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID175514107
Molecular FormulaC42H44F3N9O4
Molecular Weight795.87 g/mol
Exact Mass795.35
IUPAC Name(3S)-1-[[3-methoxy-5-[[(1S)-4-[2-methyl-3-[[3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-6-(trifluoromethyl)pyrazin-2-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCOc1nc(N[C@H]2CCc3c(-c4cccc(Nc5nccc6cc(CNCC7CCC(=O)N7)cnc56)c4C)cccc32)c(C(F)(F)F)nc1CN1CC[C@H](C(=O)O)C1
InChIInChI=1S/C42H44F3N9O4/c1-23-28(5-4-8-32(23)51-38-36-25(13-15-47-38)17-24(19-48-36)18-46-20-27-9-12-35(55)49-27)29-6-3-7-31-30(29)10-11-33(31)52-39-37(42(43,44)45)50-34(40(53-39)58-2)22-54-16-14-26(21-54)41(56)57/h3-8,13,15,17,19,26-27,33,46H,9-12,14,16,18,20-22H2,1-2H3,(H,47,51)(H,49,55)(H,52,53)(H,56,57)/t26-,27?,33-/m0/s1
InChIKeyTYIYBTFNLGPZGA-HTQNKSCPSA-N
XLogP6.54
TPSA166.52 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500795.87
LogP ≤ 56.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze (3S)-1-[[3-methoxy-5-[[(1S)-4-[2-methyl-3-[[3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-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 (3S)-1-[[3-methoxy-5-[[(1S)-4-[2-methyl-3-[[3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-6-(trifluoromethyl)pyrazin-2-yl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[[3-methoxy-5-[[(1S)-4-[2-methyl-3-[[3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-6-(trifluoromethyl)pyrazin-2-yl]methyl]pyrrolidine-3-carboxylic acid (CID 175514107) is (3S)-1-[[3-methoxy-5-[[(1S)-4-[2-methyl-3-[[3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-6-(trifluoromethyl)pyrazin-2-yl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[[3-methoxy-5-[[(1S)-4-[2-methyl-3-[[3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-6-(trifluoromethyl)pyrazin-2-yl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[[3-methoxy-5-[[(1S)-4-[2-methyl-3-[[3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-6-(trifluoromethyl)pyrazin-2-yl]methyl]pyrrolidine-3-carboxylic acid is COc1nc(N[C@H]2CCc3c(-c4cccc(Nc5nccc6cc(CNCC7CCC(=O)N7)cnc56)c4C)cccc32)c(C(F)(F)F)nc1CN1CC[C@H](C(=O)O)C1.
What is the InChIKey of (3S)-1-[[3-methoxy-5-[[(1S)-4-[2-methyl-3-[[3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-6-(trifluoromethyl)pyrazin-2-yl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is TYIYBTFNLGPZGA-HTQNKSCPSA-N. The full InChI is InChI=1S/C42H44F3N9O4/c1-23-28(5-4-8-32(23)51-38-36-25(13-15-47-38)17-24(19-48-36)18-46-20-27-9-12-35(55)49-27)29-6-3-7-31-30(29)10-11-33(31)52-39-37(42(43,44)45)50-34(40(53-39)58-2)22-54-16-14-26(21-54)41(56)57/h3-8,13,15,17,19,26-27,33,46H,9-12,14,16,18,20-22H2,1-2H3,(H,47,51)(H,49,55)(H,52,53)(H,56,57)/t26-,27?,33-/m0/s1.
What are the key properties of (3S)-1-[[3-methoxy-5-[[(1S)-4-[2-methyl-3-[[3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-6-(trifluoromethyl)pyrazin-2-yl]methyl]pyrrolidine-3-carboxylic acid?
(3S)-1-[[3-methoxy-5-[[(1S)-4-[2-methyl-3-[[3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-6-(trifluoromethyl)pyrazin-2-yl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 795.87 g/mol, XLogP of 6.54, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[3-methoxy-5-[[(1S)-4-[2-methyl-3-[[3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-6-(trifluoromethyl)pyrazin-2-yl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 175514107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).