(3R,4R)-1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-4-(2,3-dihydro-1-benzofuran-2-yl)pyrrolidine-3-carboxylic acid

C29H21ClF4N4O4S — CID 87861191

IUPAC(3R,4R)-1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-4-(2,3-dihydro-1-benzofuran-2-yl)pyrrolidine-3-carboxylic acid
SMILESO=C(Nc1nc(-c2cccc(C(F)(F)F)c2F)cs1)c1cnc(N2C[C@H](C(=O)O)[C@@H](C3Cc4ccccc4O3)C2)c(Cl)c1
InChIInChI=1S/C29H21ClF4N4O4S/c30-20-8-15(26(39)37-28-36-21(13-43-28)16-5-3-6-19(24(16)31)29(32,33)34)10-35-25(20)38-11-17(18(12-38)27(40)41)23-9-14-4-1-2-7-22(14)42-23/h1-8,10,13,17-18,23H,9,11-12H2,(H,40,41)(H,36,37,39)/t17-,18-,23?/m0/s1
InChIKeyWLPIHWRVAPVVEF-JOHXPNBHSA-N
MW633.02 g/mol
LogP6.41
Rot. Bonds6

About (3R,4R)-1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-4-(2,3-dihydro-1-benzofuran-2-yl)pyrrolidine-3-carboxylic acid

(3R,4R)-1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-4-(2,3-dihydro-1-benzofuran-2-yl)pyrrolidine-3-carboxylic acid (PubChem CID 87861191) has the molecular formula C29H21ClF4N4O4S and a molecular weight of 633.02 g/mol. Its IUPAC name is (3R,4R)-1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-4-(2,3-dihydro-1-benzofuran-2-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-4-(2,3-dihydro-1-benzofuran-2-yl)pyrrolidine-3-carboxylic acid
PubChem CID87861191
Molecular FormulaC29H21ClF4N4O4S
Molecular Weight633.02 g/mol
Exact Mass632.09
IUPAC Name(3R,4R)-1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-4-(2,3-dihydro-1-benzofuran-2-yl)pyrrolidine-3-carboxylic acid
SMILESO=C(Nc1nc(-c2cccc(C(F)(F)F)c2F)cs1)c1cnc(N2C[C@H](C(=O)O)[C@@H](C3Cc4ccccc4O3)C2)c(Cl)c1
InChIInChI=1S/C29H21ClF4N4O4S/c30-20-8-15(26(39)37-28-36-21(13-43-28)16-5-3-6-19(24(16)31)29(32,33)34)10-35-25(20)38-11-17(18(12-38)27(40)41)23-9-14-4-1-2-7-22(14)42-23/h1-8,10,13,17-18,23H,9,11-12H2,(H,40,41)(H,36,37,39)/t17-,18-,23?/m0/s1
InChIKeyWLPIHWRVAPVVEF-JOHXPNBHSA-N
XLogP6.41
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.02
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R,4R)-1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-4-(2,3-dihydro-1-benzofuran-2-yl)pyrrolidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-4-(2,3-dihydro-1-benzofuran-2-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-4-(2,3-dihydro-1-benzofuran-2-yl)pyrrolidine-3-carboxylic acid (CID 87861191) is (3R,4R)-1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-4-(2,3-dihydro-1-benzofuran-2-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-4-(2,3-dihydro-1-benzofuran-2-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-4-(2,3-dihydro-1-benzofuran-2-yl)pyrrolidine-3-carboxylic acid is O=C(Nc1nc(-c2cccc(C(F)(F)F)c2F)cs1)c1cnc(N2C[C@H](C(=O)O)[C@@H](C3Cc4ccccc4O3)C2)c(Cl)c1.
What is the InChIKey of (3R,4R)-1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-4-(2,3-dihydro-1-benzofuran-2-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is WLPIHWRVAPVVEF-JOHXPNBHSA-N. The full InChI is InChI=1S/C29H21ClF4N4O4S/c30-20-8-15(26(39)37-28-36-21(13-43-28)16-5-3-6-19(24(16)31)29(32,33)34)10-35-25(20)38-11-17(18(12-38)27(40)41)23-9-14-4-1-2-7-22(14)42-23/h1-8,10,13,17-18,23H,9,11-12H2,(H,40,41)(H,36,37,39)/t17-,18-,23?/m0/s1.
What are the key properties of (3R,4R)-1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-4-(2,3-dihydro-1-benzofuran-2-yl)pyrrolidine-3-carboxylic acid?
(3R,4R)-1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-4-(2,3-dihydro-1-benzofuran-2-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 633.02 g/mol, XLogP of 6.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-4-(2,3-dihydro-1-benzofuran-2-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 87861191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).