(3R)-1-[[2-[2-chloro-3-[1-[6-methoxy-3-methyl-5-(pyrrolidin-1-ylmethyl)pyrazine-2-carbonyl]-2,3-dihydroindol-4-yl]phenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid

C40H38ClN7O5 — CID 170388689

IUPAC(3R)-1-[[2-[2-chloro-3-[1-[6-methoxy-3-methyl-5-(pyrrolidin-1-ylmethyl)pyrazine-2-carbonyl]-2,3-dihydroindol-4-yl]phenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCOc1nc(C(=O)N2CCc3c(-c4cccc(-c5nc6cc(CN7CC[C@@H](C(=O)O)C7)cc(C#N)c6o5)c4Cl)cccc32)c(C)nc1CN1CCCC1
InChIInChI=1S/C40H38ClN7O5/c1-23-35(45-38(52-2)32(43-23)22-46-13-3-4-14-46)39(49)48-16-12-28-27(7-6-10-33(28)48)29-8-5-9-30(34(29)41)37-44-31-18-24(17-26(19-42)36(31)53-37)20-47-15-11-25(21-47)40(50)51/h5-10,17-18,25H,3-4,11-16,20-22H2,1-2H3,(H,50,51)/t25-/m1/s1
InChIKeyWLDHJYOLOPJDBG-RUZDIDTESA-N
MW732.24 g/mol
LogP6.50
Rot. Bonds9

About (3R)-1-[[2-[2-chloro-3-[1-[6-methoxy-3-methyl-5-(pyrrolidin-1-ylmethyl)pyrazine-2-carbonyl]-2,3-dihydroindol-4-yl]phenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid

(3R)-1-[[2-[2-chloro-3-[1-[6-methoxy-3-methyl-5-(pyrrolidin-1-ylmethyl)pyrazine-2-carbonyl]-2,3-dihydroindol-4-yl]phenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 170388689) has the molecular formula C40H38ClN7O5 and a molecular weight of 732.24 g/mol. Its IUPAC name is (3R)-1-[[2-[2-chloro-3-[1-[6-methoxy-3-methyl-5-(pyrrolidin-1-ylmethyl)pyrazine-2-carbonyl]-2,3-dihydroindol-4-yl]phenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[[2-[2-chloro-3-[1-[6-methoxy-3-methyl-5-(pyrrolidin-1-ylmethyl)pyrazine-2-carbonyl]-2,3-dihydroindol-4-yl]phenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID170388689
Molecular FormulaC40H38ClN7O5
Molecular Weight732.24 g/mol
Exact Mass731.26
IUPAC Name(3R)-1-[[2-[2-chloro-3-[1-[6-methoxy-3-methyl-5-(pyrrolidin-1-ylmethyl)pyrazine-2-carbonyl]-2,3-dihydroindol-4-yl]phenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCOc1nc(C(=O)N2CCc3c(-c4cccc(-c5nc6cc(CN7CC[C@@H](C(=O)O)C7)cc(C#N)c6o5)c4Cl)cccc32)c(C)nc1CN1CCCC1
InChIInChI=1S/C40H38ClN7O5/c1-23-35(45-38(52-2)32(43-23)22-46-13-3-4-14-46)39(49)48-16-12-28-27(7-6-10-33(28)48)29-8-5-9-30(34(29)41)37-44-31-18-24(17-26(19-42)36(31)53-37)20-47-15-11-25(21-47)40(50)51/h5-10,17-18,25H,3-4,11-16,20-22H2,1-2H3,(H,50,51)/t25-/m1/s1
InChIKeyWLDHJYOLOPJDBG-RUZDIDTESA-N
XLogP6.50
TPSA148.92 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.24
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (3R)-1-[[2-[2-chloro-3-[1-[6-methoxy-3-methyl-5-(pyrrolidin-1-ylmethyl)pyrazine-2-carbonyl]-2,3-dihydroindol-4-yl]phenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

(3R)-1-[[7-cyano-2-[3-[1-(4-hydroxy-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carbonyl)-2,3-dihydroindol-4-yl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 176719221
(3R)-1-[[7-cyano-2-(3-ethenyl-2-methylphenyl)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 170249089
(3R)-1-[[2-[3-[2-chloro-3-[[5-(2-hydroxyethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl]sulfanyl]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 175924629
(3R)-1-[[2-[3-[2-chloro-3-[6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 135146799
1-[[2-[3-[1-[[5-[(3-carboxyazetidin-1-yl)methyl]-3-chloro-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid
CID 175234410
1-[[2-[3-[2-chloro-3-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 135147837
(3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[5-(2-pyrrolidin-1-ylacetyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 135176865
tert-butyl 1-[[2-(3-bromo-2-methylphenyl)-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylate
CID 163293886
1-[[7-chloro-2-[3-[3-[7-chloro-5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 135147921
(3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 135148485
1-[[2-[3-[3-(1,4,5,6,7,7a-hexahydropyrazolo[3,4-c]pyridin-2-yl)-2-chlorophenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid
CID 135176481
(3R)-1-[[4-[(E)-2-[3-cyano-2-[3-[7-cyano-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-4-pyridinyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 155308580

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[2-[2-chloro-3-[1-[6-methoxy-3-methyl-5-(pyrrolidin-1-ylmethyl)pyrazine-2-carbonyl]-2,3-dihydroindol-4-yl]phenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[[2-[2-chloro-3-[1-[6-methoxy-3-methyl-5-(pyrrolidin-1-ylmethyl)pyrazine-2-carbonyl]-2,3-dihydroindol-4-yl]phenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (CID 170388689) is (3R)-1-[[2-[2-chloro-3-[1-[6-methoxy-3-methyl-5-(pyrrolidin-1-ylmethyl)pyrazine-2-carbonyl]-2,3-dihydroindol-4-yl]phenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[[2-[2-chloro-3-[1-[6-methoxy-3-methyl-5-(pyrrolidin-1-ylmethyl)pyrazine-2-carbonyl]-2,3-dihydroindol-4-yl]phenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[[2-[2-chloro-3-[1-[6-methoxy-3-methyl-5-(pyrrolidin-1-ylmethyl)pyrazine-2-carbonyl]-2,3-dihydroindol-4-yl]phenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is COc1nc(C(=O)N2CCc3c(-c4cccc(-c5nc6cc(CN7CC[C@@H](C(=O)O)C7)cc(C#N)c6o5)c4Cl)cccc32)c(C)nc1CN1CCCC1.
What is the InChIKey of (3R)-1-[[2-[2-chloro-3-[1-[6-methoxy-3-methyl-5-(pyrrolidin-1-ylmethyl)pyrazine-2-carbonyl]-2,3-dihydroindol-4-yl]phenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is WLDHJYOLOPJDBG-RUZDIDTESA-N. The full InChI is InChI=1S/C40H38ClN7O5/c1-23-35(45-38(52-2)32(43-23)22-46-13-3-4-14-46)39(49)48-16-12-28-27(7-6-10-33(28)48)29-8-5-9-30(34(29)41)37-44-31-18-24(17-26(19-42)36(31)53-37)20-47-15-11-25(21-47)40(50)51/h5-10,17-18,25H,3-4,11-16,20-22H2,1-2H3,(H,50,51)/t25-/m1/s1.
What are the key properties of (3R)-1-[[2-[2-chloro-3-[1-[6-methoxy-3-methyl-5-(pyrrolidin-1-ylmethyl)pyrazine-2-carbonyl]-2,3-dihydroindol-4-yl]phenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
(3R)-1-[[2-[2-chloro-3-[1-[6-methoxy-3-methyl-5-(pyrrolidin-1-ylmethyl)pyrazine-2-carbonyl]-2,3-dihydroindol-4-yl]phenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 732.24 g/mol, XLogP of 6.50, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[2-[2-chloro-3-[1-[6-methoxy-3-methyl-5-(pyrrolidin-1-ylmethyl)pyrazine-2-carbonyl]-2,3-dihydroindol-4-yl]phenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 170388689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).