tert-butyl N-[(1S)-1-cycloheptyl-2-oxo-2-[[5-(2,4,5-trimethylpyrazol-3-yl)-2-pyridinyl]amino]ethyl]carbamate

C25H37N5O3 — CID 167525659

IUPACtert-butyl N-[(1S)-1-cycloheptyl-2-oxo-2-[[5-(2,4,5-trimethylpyrazol-3-yl)-2-pyridinyl]amino]ethyl]carbamate
SMILESCc1nn(C)c(-c2ccc(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C3CCCCCC3)nc2)c1C
InChIInChI=1S/C25H37N5O3/c1-16-17(2)29-30(6)22(16)19-13-14-20(26-15-19)27-23(31)21(18-11-9-7-8-10-12-18)28-24(32)33-25(3,4)5/h13-15,18,21H,7-12H2,1-6H3,(H,28,32)(H,26,27,31)/t21-/m0/s1
InChIKeyGWQGKSZPRPUWHH-NRFANRHFSA-N
MW455.60 g/mol
LogP4.90
Rot. Bonds5

About tert-butyl N-[(1S)-1-cycloheptyl-2-oxo-2-[[5-(2,4,5-trimethylpyrazol-3-yl)-2-pyridinyl]amino]ethyl]carbamate

tert-butyl N-[(1S)-1-cycloheptyl-2-oxo-2-[[5-(2,4,5-trimethylpyrazol-3-yl)-2-pyridinyl]amino]ethyl]carbamate (PubChem CID 167525659) has the molecular formula C25H37N5O3 and a molecular weight of 455.60 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-cycloheptyl-2-oxo-2-[[5-(2,4,5-trimethylpyrazol-3-yl)-2-pyridinyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-cycloheptyl-2-oxo-2-[[5-(2,4,5-trimethylpyrazol-3-yl)-2-pyridinyl]amino]ethyl]carbamate
PubChem CID167525659
Molecular FormulaC25H37N5O3
Molecular Weight455.60 g/mol
Exact Mass455.29
IUPAC Nametert-butyl N-[(1S)-1-cycloheptyl-2-oxo-2-[[5-(2,4,5-trimethylpyrazol-3-yl)-2-pyridinyl]amino]ethyl]carbamate
SMILESCc1nn(C)c(-c2ccc(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C3CCCCCC3)nc2)c1C
InChIInChI=1S/C25H37N5O3/c1-16-17(2)29-30(6)22(16)19-13-14-20(26-15-19)27-23(31)21(18-11-9-7-8-10-12-18)28-24(32)33-25(3,4)5/h13-15,18,21H,7-12H2,1-6H3,(H,28,32)(H,26,27,31)/t21-/m0/s1
InChIKeyGWQGKSZPRPUWHH-NRFANRHFSA-N
XLogP4.90
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[2-[[5-(1,4-dimethylpyrazol-5-yl)-2-pyridinyl]amino]-2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]carbamate
CID 175852947
tert-butyl N-[(1S)-1-(4-methylcyclohexyl)-2-[[5-(5-methylpyrimidin-4-yl)-2-pyridinyl]amino]-2-oxoethyl]carbamate
CID 175852919
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
N-[1-cycloheptyl-2-[[5-(3-ethyl-5-methyltriazol-4-yl)-2-pyridinyl]amino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 168846617
tert-butyl N-[(1S)-2-[(5-bromo-2-pyridinyl)amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate
CID 166889051
N-[(1S)-1-cycloheptyl-2-[[5-(3,5-dimethyltriazol-4-yl)-2-pyridinyl]amino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 162362456
N-[1-cycloheptyl-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridinyl]amino]-2-oxoethyl]-3-methyltriazole-4-carboxamide
CID 168846703
N-[(1S)-1-cycloheptyl-2-[[5-(3-cyclopropyl-5-methyltriazol-4-yl)-2-pyridinyl]amino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 162362316
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
N-[(1S)-2-[[5-(4-chloro-1-methylpyrazol-5-yl)-2-pyridinyl]amino]-1-cycloheptyl-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 162362487
tert-butyl N-[(1S)-1-cyclopentyl-2-[4-[2-methyl-4-(trifluoromethyl)-3-pyridinyl]anilino]-2-oxoethyl]carbamate
CID 175462719
tert-butyl N-[(1S)-1-cycloheptyl-2-[[6-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-3-pyridinyl]amino]-2-oxoethyl]carbamate
CID 167525679

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-cycloheptyl-2-oxo-2-[[5-(2,4,5-trimethylpyrazol-3-yl)-2-pyridinyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-cycloheptyl-2-oxo-2-[[5-(2,4,5-trimethylpyrazol-3-yl)-2-pyridinyl]amino]ethyl]carbamate (CID 167525659) is tert-butyl N-[(1S)-1-cycloheptyl-2-oxo-2-[[5-(2,4,5-trimethylpyrazol-3-yl)-2-pyridinyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-cycloheptyl-2-oxo-2-[[5-(2,4,5-trimethylpyrazol-3-yl)-2-pyridinyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-cycloheptyl-2-oxo-2-[[5-(2,4,5-trimethylpyrazol-3-yl)-2-pyridinyl]amino]ethyl]carbamate is Cc1nn(C)c(-c2ccc(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C3CCCCCC3)nc2)c1C.
What is the InChIKey of tert-butyl N-[(1S)-1-cycloheptyl-2-oxo-2-[[5-(2,4,5-trimethylpyrazol-3-yl)-2-pyridinyl]amino]ethyl]carbamate?
The InChIKey is GWQGKSZPRPUWHH-NRFANRHFSA-N. The full InChI is InChI=1S/C25H37N5O3/c1-16-17(2)29-30(6)22(16)19-13-14-20(26-15-19)27-23(31)21(18-11-9-7-8-10-12-18)28-24(32)33-25(3,4)5/h13-15,18,21H,7-12H2,1-6H3,(H,28,32)(H,26,27,31)/t21-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-cycloheptyl-2-oxo-2-[[5-(2,4,5-trimethylpyrazol-3-yl)-2-pyridinyl]amino]ethyl]carbamate?
tert-butyl N-[(1S)-1-cycloheptyl-2-oxo-2-[[5-(2,4,5-trimethylpyrazol-3-yl)-2-pyridinyl]amino]ethyl]carbamate has a molecular weight of 455.60 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-cycloheptyl-2-oxo-2-[[5-(2,4,5-trimethylpyrazol-3-yl)-2-pyridinyl]amino]ethyl]carbamate is sourced from PubChem (CID 167525659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).