tert-butyl N-[2-[[5-(1,4-dimethylpyrazol-5-yl)-2-pyridinyl]amino]-2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]carbamate

C24H32F3N5O3 — CID 175852947

IUPACtert-butyl N-[2-[[5-(1,4-dimethylpyrazol-5-yl)-2-pyridinyl]amino]-2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]carbamate
SMILESCc1cnn(C)c1-c1ccc(NC(=O)C(NC(=O)OC(C)(C)C)C2CCC(C(F)(F)F)CC2)nc1
InChIInChI=1S/C24H32F3N5O3/c1-14-12-29-32(5)20(14)16-8-11-18(28-13-16)30-21(33)19(31-22(34)35-23(2,3)4)15-6-9-17(10-7-15)24(25,26)27/h8,11-13,15,17,19H,6-7,9-10H2,1-5H3,(H,31,34)(H,28,30,33)
InChIKeyGHPDWLXREOVLKJ-UHFFFAOYSA-N
MW495.55 g/mol
LogP4.99
Rot. Bonds5

About tert-butyl N-[2-[[5-(1,4-dimethylpyrazol-5-yl)-2-pyridinyl]amino]-2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]carbamate

tert-butyl N-[2-[[5-(1,4-dimethylpyrazol-5-yl)-2-pyridinyl]amino]-2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]carbamate (PubChem CID 175852947) has the molecular formula C24H32F3N5O3 and a molecular weight of 495.55 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-(1,4-dimethylpyrazol-5-yl)-2-pyridinyl]amino]-2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[5-(1,4-dimethylpyrazol-5-yl)-2-pyridinyl]amino]-2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]carbamate
PubChem CID175852947
Molecular FormulaC24H32F3N5O3
Molecular Weight495.55 g/mol
Exact Mass495.25
IUPAC Nametert-butyl N-[2-[[5-(1,4-dimethylpyrazol-5-yl)-2-pyridinyl]amino]-2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]carbamate
SMILESCc1cnn(C)c1-c1ccc(NC(=O)C(NC(=O)OC(C)(C)C)C2CCC(C(F)(F)F)CC2)nc1
InChIInChI=1S/C24H32F3N5O3/c1-14-12-29-32(5)20(14)16-8-11-18(28-13-16)30-21(33)19(31-22(34)35-23(2,3)4)15-6-9-17(10-7-15)24(25,26)27/h8,11-13,15,17,19H,6-7,9-10H2,1-5H3,(H,31,34)(H,28,30,33)
InChIKeyGHPDWLXREOVLKJ-UHFFFAOYSA-N
XLogP4.99
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.55
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[(1S)-1-cycloheptyl-2-oxo-2-[[5-(2,4,5-trimethylpyrazol-3-yl)-2-pyridinyl]amino]ethyl]carbamate
CID 167525659
tert-butyl N-[(1S)-2-[[2-(1,4-dimethylpyrazol-5-yl)pyrimidin-5-yl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate
CID 175853056
tert-butyl N-[(1S)-1-(4-methylcyclohexyl)-2-[[5-(5-methylpyrimidin-4-yl)-2-pyridinyl]amino]-2-oxoethyl]carbamate
CID 175852919
N-[2-[[5-(1,4-dimethylpyrazol-5-yl)-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide
CID 162362278
tert-butyl N-[(1S)-2-[[5-(3,5-dimethyl-1,2-thiazol-4-yl)-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate
CID 175865863
tert-butyl N-[(1S)-2-[(5-bromo-2-pyridinyl)amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate
CID 166889051
N-[2-[[5-(4-chloro-1-methylpyrazol-5-yl)-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-3-methyltriazole-4-carboxamide
CID 162362423
N-[(1S)-2-[[5-(4-chloro-1-methylpyrazol-5-yl)-2-pyridinyl]amino]-1-cycloheptyl-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 162362487
N-[2-[[5-(4-chloro-1-methylpyrazol-5-yl)-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide
CID 162362323
tert-butyl N-[(1S)-1-cyclopentyl-2-[4-[2-methyl-4-(trifluoromethyl)-3-pyridinyl]anilino]-2-oxoethyl]carbamate
CID 175462719
N-[1-cycloheptyl-2-oxo-2-[[5-(1,2,4-trimethyl-6-oxo-3-pyridinyl)-2-pyridinyl]amino]ethyl]-2-methylpyrazole-3-carboxamide
CID 168846669
tert-butyl N-[2-[[4-[[[(2S)-2-amino-3,3,3-trifluoropropyl]amino]methyl]-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate
CID 177307222

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[5-(1,4-dimethylpyrazol-5-yl)-2-pyridinyl]amino]-2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[5-(1,4-dimethylpyrazol-5-yl)-2-pyridinyl]amino]-2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]carbamate (CID 175852947) is tert-butyl N-[2-[[5-(1,4-dimethylpyrazol-5-yl)-2-pyridinyl]amino]-2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[5-(1,4-dimethylpyrazol-5-yl)-2-pyridinyl]amino]-2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[5-(1,4-dimethylpyrazol-5-yl)-2-pyridinyl]amino]-2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]carbamate is Cc1cnn(C)c1-c1ccc(NC(=O)C(NC(=O)OC(C)(C)C)C2CCC(C(F)(F)F)CC2)nc1.
What is the InChIKey of tert-butyl N-[2-[[5-(1,4-dimethylpyrazol-5-yl)-2-pyridinyl]amino]-2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]carbamate?
The InChIKey is GHPDWLXREOVLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F3N5O3/c1-14-12-29-32(5)20(14)16-8-11-18(28-13-16)30-21(33)19(31-22(34)35-23(2,3)4)15-6-9-17(10-7-15)24(25,26)27/h8,11-13,15,17,19H,6-7,9-10H2,1-5H3,(H,31,34)(H,28,30,33).
What are the key properties of tert-butyl N-[2-[[5-(1,4-dimethylpyrazol-5-yl)-2-pyridinyl]amino]-2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]carbamate?
tert-butyl N-[2-[[5-(1,4-dimethylpyrazol-5-yl)-2-pyridinyl]amino]-2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]carbamate has a molecular weight of 495.55 g/mol, XLogP of 4.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[5-(1,4-dimethylpyrazol-5-yl)-2-pyridinyl]amino]-2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]carbamate is sourced from PubChem (CID 175852947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).