cis-(1R,3S)-3-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclopentane-1-carboxylic acid;5-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-5-oxopentanoic acid;trans-(1R,3R)-3-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclopentane-1-carboxylic acid

C50H42F3N9O9S3 — CID 87574194

IUPACcis-(1R,3S)-3-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclopentane-1-carboxylic acid;5-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-5-oxopentanoic acid;trans-(1R,3R)-3-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclopentane-1-carboxylic acid
SMILESCC(CC(=O)O)CC(=O)Nc1nc(-c2ccccc2F)c(C#N)s1.N#Cc1sc(NC(=O)[C@@H]2CC[C@@H](C(=O)O)C2)nc1-c1ccccc1F.N#Cc1sc(NC(=O)[C@H]2CC[C@@H](C(=O)O)C2)nc1-c1ccccc1F
InChIInChI=1S/2C17H14FN3O3S.C16H14FN3O3S/c2*18-12-4-2-1-3-11(12)14-13(8-19)25-17(20-14)21-15(22)9-5-6-10(7-9)16(23)24;1-9(7-14(22)23)6-13(21)19-16-20-15(12(8-18)24-16)10-4-2-3-5-11(10)17/h2*1-4,9-10H,5-7H2,(H,23,24)(H,20,21,22);2-5,9H,6-7H2,1H3,(H,22,23)(H,19,20,21)/t9-,10+;9-,10-;/m01./s1
InChIKeyLDNTYXHVAJJBRL-OXXTVFSVSA-N
MW1066.13 g/mol
LogP9.78
Rot. Bonds14

About cis-(1R,3S)-3-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclopentane-1-carboxylic acid;5-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-5-oxopentanoic acid;trans-(1R,3R)-3-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclopentane-1-carboxylic acid

cis-(1R,3S)-3-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclopentane-1-carboxylic acid;5-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-5-oxopentanoic acid;trans-(1R,3R)-3-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclopentane-1-carboxylic acid (PubChem CID 87574194) has the molecular formula C50H42F3N9O9S3 and a molecular weight of 1066.13 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclopentane-1-carboxylic acid;5-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-5-oxopentanoic acid;trans-(1R,3R)-3-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclopentane-1-carboxylic acid;5-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-5-oxopentanoic acid;trans-(1R,3R)-3-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclopentane-1-carboxylic acid
PubChem CID87574194
Molecular FormulaC50H42F3N9O9S3
Molecular Weight1066.13 g/mol
Exact Mass1065.22
IUPAC Namecis-(1R,3S)-3-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclopentane-1-carboxylic acid;5-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-5-oxopentanoic acid;trans-(1R,3R)-3-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclopentane-1-carboxylic acid
SMILESCC(CC(=O)O)CC(=O)Nc1nc(-c2ccccc2F)c(C#N)s1.N#Cc1sc(NC(=O)[C@@H]2CC[C@@H](C(=O)O)C2)nc1-c1ccccc1F.N#Cc1sc(NC(=O)[C@H]2CC[C@@H](C(=O)O)C2)nc1-c1ccccc1F
InChIInChI=1S/2C17H14FN3O3S.C16H14FN3O3S/c2*18-12-4-2-1-3-11(12)14-13(8-19)25-17(20-14)21-15(22)9-5-6-10(7-9)16(23)24;1-9(7-14(22)23)6-13(21)19-16-20-15(12(8-18)24-16)10-4-2-3-5-11(10)17/h2*1-4,9-10H,5-7H2,(H,23,24)(H,20,21,22);2-5,9H,6-7H2,1H3,(H,22,23)(H,19,20,21)/t9-,10+;9-,10-;/m01./s1
InChIKeyLDNTYXHVAJJBRL-OXXTVFSVSA-N
XLogP9.78
TPSA309.24 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001066.13
LogP ≤ 59.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Analyze cis-(1R,3S)-3-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclopentane-1-carboxylic acid;5-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-5-oxopentanoic acid;trans-(1R,3R)-3-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclopentane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclopentane-1-carboxylic acid;5-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-5-oxopentanoic acid;trans-(1R,3R)-3-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclopentane-1-carboxylic acid;5-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-5-oxopentanoic acid;trans-(1R,3R)-3-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclopentane-1-carboxylic acid (CID 87574194) is cis-(1R,3S)-3-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclopentane-1-carboxylic acid;5-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-5-oxopentanoic acid;trans-(1R,3R)-3-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclopentane-1-carboxylic acid;5-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-5-oxopentanoic acid;trans-(1R,3R)-3-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclopentane-1-carboxylic acid;5-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-5-oxopentanoic acid;trans-(1R,3R)-3-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclopentane-1-carboxylic acid is CC(CC(=O)O)CC(=O)Nc1nc(-c2ccccc2F)c(C#N)s1.N#Cc1sc(NC(=O)[C@@H]2CC[C@@H](C(=O)O)C2)nc1-c1ccccc1F.N#Cc1sc(NC(=O)[C@H]2CC[C@@H](C(=O)O)C2)nc1-c1ccccc1F.
What is the InChIKey of cis-(1R,3S)-3-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclopentane-1-carboxylic acid;5-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-5-oxopentanoic acid;trans-(1R,3R)-3-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclopentane-1-carboxylic acid?
The InChIKey is LDNTYXHVAJJBRL-OXXTVFSVSA-N. The full InChI is InChI=1S/2C17H14FN3O3S.C16H14FN3O3S/c2*18-12-4-2-1-3-11(12)14-13(8-19)25-17(20-14)21-15(22)9-5-6-10(7-9)16(23)24;1-9(7-14(22)23)6-13(21)19-16-20-15(12(8-18)24-16)10-4-2-3-5-11(10)17/h2*1-4,9-10H,5-7H2,(H,23,24)(H,20,21,22);2-5,9H,6-7H2,1H3,(H,22,23)(H,19,20,21)/t9-,10+;9-,10-;/m01./s1.
What are the key properties of cis-(1R,3S)-3-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclopentane-1-carboxylic acid;5-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-5-oxopentanoic acid;trans-(1R,3R)-3-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclopentane-1-carboxylic acid?
cis-(1R,3S)-3-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclopentane-1-carboxylic acid;5-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-5-oxopentanoic acid;trans-(1R,3R)-3-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclopentane-1-carboxylic acid has a molecular weight of 1066.13 g/mol, XLogP of 9.78, 14 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclopentane-1-carboxylic acid;5-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-5-oxopentanoic acid;trans-(1R,3R)-3-[[5-cyano-4-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 87574194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).