N-[[(2S)-1-[2-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-methylindazole-3-carboxamide

C29H28F3N5O2S — CID 25119301

IUPACN-[[(2S)-1-[2-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-methylindazole-3-carboxamide
SMILESCn1nc(C(=O)NC[C@@H]2CCCCN2C(=O)c2nc(C3CC3)sc2-c2cccc(C(F)(F)F)c2)c2ccccc21
InChIInChI=1S/C29H28F3N5O2S/c1-36-22-11-3-2-10-21(22)23(35-36)26(38)33-16-20-9-4-5-14-37(20)28(39)24-25(40-27(34-24)17-12-13-17)18-7-6-8-19(15-18)29(30,31)32/h2-3,6-8,10-11,15,17,20H,4-5,9,12-14,16H2,1H3,(H,33,38)/t20-/m0/s1
InChIKeyWUWXEJCVBYFPTM-FQEVSTJZSA-N
MW567.64 g/mol
LogP6.02
Rot. Bonds6

About N-[[(2S)-1-[2-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-methylindazole-3-carboxamide

N-[[(2S)-1-[2-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-methylindazole-3-carboxamide (PubChem CID 25119301) has the molecular formula C29H28F3N5O2S and a molecular weight of 567.64 g/mol. Its IUPAC name is N-[[(2S)-1-[2-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-methylindazole-3-carboxamide.

Molecular Properties

Compound NameN-[[(2S)-1-[2-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-methylindazole-3-carboxamide
PubChem CID25119301
Molecular FormulaC29H28F3N5O2S
Molecular Weight567.64 g/mol
Exact Mass567.19
IUPAC NameN-[[(2S)-1-[2-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-methylindazole-3-carboxamide
SMILESCn1nc(C(=O)NC[C@@H]2CCCCN2C(=O)c2nc(C3CC3)sc2-c2cccc(C(F)(F)F)c2)c2ccccc21
InChIInChI=1S/C29H28F3N5O2S/c1-36-22-11-3-2-10-21(22)23(35-36)26(38)33-16-20-9-4-5-14-37(20)28(39)24-25(40-27(34-24)17-12-13-17)18-7-6-8-19(15-18)29(30,31)32/h2-3,6-8,10-11,15,17,20H,4-5,9,12-14,16H2,1H3,(H,33,38)/t20-/m0/s1
InChIKeyWUWXEJCVBYFPTM-FQEVSTJZSA-N
XLogP6.02
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.64
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-[2-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-methylindazole-3-carboxamide?
The IUPAC name of N-[[(2S)-1-[2-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-methylindazole-3-carboxamide (CID 25119301) is N-[[(2S)-1-[2-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-methylindazole-3-carboxamide.
What is the SMILES notation for N-[[(2S)-1-[2-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-methylindazole-3-carboxamide?
The canonical SMILES for N-[[(2S)-1-[2-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-methylindazole-3-carboxamide is Cn1nc(C(=O)NC[C@@H]2CCCCN2C(=O)c2nc(C3CC3)sc2-c2cccc(C(F)(F)F)c2)c2ccccc21.
What is the InChIKey of N-[[(2S)-1-[2-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-methylindazole-3-carboxamide?
The InChIKey is WUWXEJCVBYFPTM-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H28F3N5O2S/c1-36-22-11-3-2-10-21(22)23(35-36)26(38)33-16-20-9-4-5-14-37(20)28(39)24-25(40-27(34-24)17-12-13-17)18-7-6-8-19(15-18)29(30,31)32/h2-3,6-8,10-11,15,17,20H,4-5,9,12-14,16H2,1H3,(H,33,38)/t20-/m0/s1.
What are the key properties of N-[[(2S)-1-[2-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-methylindazole-3-carboxamide?
N-[[(2S)-1-[2-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-methylindazole-3-carboxamide has a molecular weight of 567.64 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-1-[2-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-methylindazole-3-carboxamide is sourced from PubChem (CID 25119301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).