5-[4-[5-(cyclopentylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylic acid

C24H23F3N6O4S — CID 67057379

IUPAC5-[4-[5-(cyclopentylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylic acid
SMILESCCNC(=O)Nc1cc(-c2nc(C(F)(F)F)c(C(=O)NC3CCCC3)s2)c(-c2cncc(C(=O)O)c2)cn1
InChIInChI=1S/C24H23F3N6O4S/c1-2-29-23(37)32-17-8-15(16(11-30-17)12-7-13(22(35)36)10-28-9-12)21-33-19(24(25,26)27)18(38-21)20(34)31-14-5-3-4-6-14/h7-11,14H,2-6H2,1H3,(H,31,34)(H,35,36)(H2,29,30,32,37)
InChIKeyDJPVKCXRPMQZFQ-UHFFFAOYSA-N
MW548.55 g/mol
LogP4.80
Rot. Bonds7

About 5-[4-[5-(cyclopentylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylic acid

5-[4-[5-(cyclopentylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylic acid (PubChem CID 67057379) has the molecular formula C24H23F3N6O4S and a molecular weight of 548.55 g/mol. Its IUPAC name is 5-[4-[5-(cyclopentylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-[5-(cyclopentylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylic acid
PubChem CID67057379
Molecular FormulaC24H23F3N6O4S
Molecular Weight548.55 g/mol
Exact Mass548.15
IUPAC Name5-[4-[5-(cyclopentylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylic acid
SMILESCCNC(=O)Nc1cc(-c2nc(C(F)(F)F)c(C(=O)NC3CCCC3)s2)c(-c2cncc(C(=O)O)c2)cn1
InChIInChI=1S/C24H23F3N6O4S/c1-2-29-23(37)32-17-8-15(16(11-30-17)12-7-13(22(35)36)10-28-9-12)21-33-19(24(25,26)27)18(38-21)20(34)31-14-5-3-4-6-14/h7-11,14H,2-6H2,1H3,(H,31,34)(H,35,36)(H2,29,30,32,37)
InChIKeyDJPVKCXRPMQZFQ-UHFFFAOYSA-N
XLogP4.80
TPSA146.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.55
LogP ≤ 54.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

6'-[(Ethylcarbamoyl)amino]-4'-[4-(Trifluoromethyl)-1,3-Thiazol-2-Yl]-3,3'-Bipyridine-5-Carboxylic Acid
CID 59208355
5-[4-(4-Tert-butyl-1,3-thiazol-2-yl)-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylic acid
CID 25126469
1-Ethyl-3-[5-[5-(5-methyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea
CID 44205420
1-Ethyl-3-[5-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea
CID 44205639
6'-(3-Ethylureido)-4'-(4-(trifluoromethyl)thiazol-2-yl)-3,3'-bipyridine-5-carboxamide
CID 59208340
5-[6-(Ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-6-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyridine-3-carboxylic acid
CID 145980410
3-[6-(Ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)benzoic acid
CID 145986611
2-[2-oxo-2-[[4-[(E)-2-(4-propan-2-yl-1,3-thiazol-2-yl)ethenyl]-2-pyridinyl]amino]ethyl]benzoic acid
CID 23118387
2-[2-Oxo-2-[[4-[2-(4-propan-2-yl-1,3-thiazol-2-yl)ethyl]-2-pyridinyl]amino]ethyl]benzoic acid
CID 44355587
3-[5-(2-Benzamido-4-pyridinyl)-2-ethyl-1,3-thiazol-4-yl]benzoic acid
CID 90665653
2-[2-[[4-(4-Fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 43811692
5-[2-[[4-(4,4-Difluoropiperidin-1-yl)pyridin-2-yl]amino]-1,3-thiazol-5-yl]pyridine-3-carboxylic acid
CID 15980472

Frequently Asked Questions

What is the IUPAC name of 5-[4-[5-(cyclopentylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[4-[5-(cyclopentylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylic acid (CID 67057379) is 5-[4-[5-(cyclopentylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[4-[5-(cyclopentylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[4-[5-(cyclopentylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylic acid is CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)c(C(=O)NC3CCCC3)s2)c(-c2cncc(C(=O)O)c2)cn1.
What is the InChIKey of 5-[4-[5-(cyclopentylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylic acid?
The InChIKey is DJPVKCXRPMQZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N6O4S/c1-2-29-23(37)32-17-8-15(16(11-30-17)12-7-13(22(35)36)10-28-9-12)21-33-19(24(25,26)27)18(38-21)20(34)31-14-5-3-4-6-14/h7-11,14H,2-6H2,1H3,(H,31,34)(H,35,36)(H2,29,30,32,37).
What are the key properties of 5-[4-[5-(cyclopentylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylic acid?
5-[4-[5-(cyclopentylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylic acid has a molecular weight of 548.55 g/mol, XLogP of 4.80, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[5-(cyclopentylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 67057379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).