(3R)-1-[[7-fluoro-2-[2-fluoro-3-[(1R)-1-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-3-(trifluoromethyl)pyrazin-2-yl]amino]-2,3-dihydro-1H-inden-4-yl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid

C39H37F5N6O5 — CID 170387238

IUPAC(3R)-1-[[7-fluoro-2-[2-fluoro-3-[(1R)-1-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-3-(trifluoromethyl)pyrazin-2-yl]amino]-2,3-dihydro-1H-inden-4-yl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCOc1nc(N[C@@H]2CCc3c(-c4cccc(-c5nc6cc(CN7CC[C@@H](C(=O)O)C7)cc(F)c6o5)c4F)cccc32)c(C(F)(F)F)nc1CN1CC[C@@H](O)C1
InChIInChI=1S/C39H37F5N6O5/c1-54-37-31(19-50-13-11-22(51)18-50)45-34(39(42,43)44)35(48-37)46-29-9-8-24-23(4-2-5-25(24)29)26-6-3-7-27(32(26)41)36-47-30-15-20(14-28(40)33(30)55-36)16-49-12-10-21(17-49)38(52)53/h2-7,14-15,21-22,29,51H,8-13,16-19H2,1H3,(H,46,48)(H,52,53)/t21-,22-,29-/m1/s1
InChIKeyGSTYGMHVTJYJGJ-IEOSBIPESA-N
MW764.75 g/mol
LogP6.83
Rot. Bonds10

About (3R)-1-[[7-fluoro-2-[2-fluoro-3-[(1R)-1-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-3-(trifluoromethyl)pyrazin-2-yl]amino]-2,3-dihydro-1H-inden-4-yl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid

(3R)-1-[[7-fluoro-2-[2-fluoro-3-[(1R)-1-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-3-(trifluoromethyl)pyrazin-2-yl]amino]-2,3-dihydro-1H-inden-4-yl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 170387238) has the molecular formula C39H37F5N6O5 and a molecular weight of 764.75 g/mol. Its IUPAC name is (3R)-1-[[7-fluoro-2-[2-fluoro-3-[(1R)-1-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-3-(trifluoromethyl)pyrazin-2-yl]amino]-2,3-dihydro-1H-inden-4-yl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[[7-fluoro-2-[2-fluoro-3-[(1R)-1-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-3-(trifluoromethyl)pyrazin-2-yl]amino]-2,3-dihydro-1H-inden-4-yl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID170387238
Molecular FormulaC39H37F5N6O5
Molecular Weight764.75 g/mol
Exact Mass764.27
IUPAC Name(3R)-1-[[7-fluoro-2-[2-fluoro-3-[(1R)-1-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-3-(trifluoromethyl)pyrazin-2-yl]amino]-2,3-dihydro-1H-inden-4-yl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCOc1nc(N[C@@H]2CCc3c(-c4cccc(-c5nc6cc(CN7CC[C@@H](C(=O)O)C7)cc(F)c6o5)c4F)cccc32)c(C(F)(F)F)nc1CN1CC[C@@H](O)C1
InChIInChI=1S/C39H37F5N6O5/c1-54-37-31(19-50-13-11-22(51)18-50)45-34(39(42,43)44)35(48-37)46-29-9-8-24-23(4-2-5-25(24)29)26-6-3-7-27(32(26)41)36-47-30-15-20(14-28(40)33(30)55-36)16-49-12-10-21(17-49)38(52)53/h2-7,14-15,21-22,29,51H,8-13,16-19H2,1H3,(H,46,48)(H,52,53)/t21-,22-,29-/m1/s1
InChIKeyGSTYGMHVTJYJGJ-IEOSBIPESA-N
XLogP6.83
TPSA137.08 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.75
LogP ≤ 56.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (3R)-1-[[7-fluoro-2-[2-fluoro-3-[(1R)-1-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-3-(trifluoromethyl)pyrazin-2-yl]amino]-2,3-dihydro-1H-inden-4-yl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[7-fluoro-2-[2-fluoro-3-[(1R)-1-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-3-(trifluoromethyl)pyrazin-2-yl]amino]-2,3-dihydro-1H-inden-4-yl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[[7-fluoro-2-[2-fluoro-3-[(1R)-1-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-3-(trifluoromethyl)pyrazin-2-yl]amino]-2,3-dihydro-1H-inden-4-yl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (CID 170387238) is (3R)-1-[[7-fluoro-2-[2-fluoro-3-[(1R)-1-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-3-(trifluoromethyl)pyrazin-2-yl]amino]-2,3-dihydro-1H-inden-4-yl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[[7-fluoro-2-[2-fluoro-3-[(1R)-1-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-3-(trifluoromethyl)pyrazin-2-yl]amino]-2,3-dihydro-1H-inden-4-yl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[[7-fluoro-2-[2-fluoro-3-[(1R)-1-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-3-(trifluoromethyl)pyrazin-2-yl]amino]-2,3-dihydro-1H-inden-4-yl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is COc1nc(N[C@@H]2CCc3c(-c4cccc(-c5nc6cc(CN7CC[C@@H](C(=O)O)C7)cc(F)c6o5)c4F)cccc32)c(C(F)(F)F)nc1CN1CC[C@@H](O)C1.
What is the InChIKey of (3R)-1-[[7-fluoro-2-[2-fluoro-3-[(1R)-1-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-3-(trifluoromethyl)pyrazin-2-yl]amino]-2,3-dihydro-1H-inden-4-yl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is GSTYGMHVTJYJGJ-IEOSBIPESA-N. The full InChI is InChI=1S/C39H37F5N6O5/c1-54-37-31(19-50-13-11-22(51)18-50)45-34(39(42,43)44)35(48-37)46-29-9-8-24-23(4-2-5-25(24)29)26-6-3-7-27(32(26)41)36-47-30-15-20(14-28(40)33(30)55-36)16-49-12-10-21(17-49)38(52)53/h2-7,14-15,21-22,29,51H,8-13,16-19H2,1H3,(H,46,48)(H,52,53)/t21-,22-,29-/m1/s1.
What are the key properties of (3R)-1-[[7-fluoro-2-[2-fluoro-3-[(1R)-1-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-3-(trifluoromethyl)pyrazin-2-yl]amino]-2,3-dihydro-1H-inden-4-yl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
(3R)-1-[[7-fluoro-2-[2-fluoro-3-[(1R)-1-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-3-(trifluoromethyl)pyrazin-2-yl]amino]-2,3-dihydro-1H-inden-4-yl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 764.75 g/mol, XLogP of 6.83, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[7-fluoro-2-[2-fluoro-3-[(1R)-1-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-3-(trifluoromethyl)pyrazin-2-yl]amino]-2,3-dihydro-1H-inden-4-yl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 170387238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).