tert-butyl N-[(1S)-2-[(5-carbamoyl-6-chloro-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate

C17H24ClFN4O3 — CID 163456540

IUPACtert-butyl N-[(1S)-2-[(5-carbamoyl-6-chloro-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCC1Nc1nc(Cl)c(C(N)=O)cc1F
InChIInChI=1S/C17H24ClFN4O3/c1-17(2,3)26-16(25)22-12-7-5-4-6-11(12)21-15-10(19)8-9(14(20)24)13(18)23-15/h8,11-12H,4-7H2,1-3H3,(H2,20,24)(H,21,23)(H,22,25)/t11?,12-/m0/s1
InChIKeyBKZMJAQYMZXNRI-KIYNQFGBSA-N
MW386.86 g/mol
LogP3.22
Rot. Bonds4

About tert-butyl N-[(1S)-2-[(5-carbamoyl-6-chloro-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate

tert-butyl N-[(1S)-2-[(5-carbamoyl-6-chloro-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate (PubChem CID 163456540) has the molecular formula C17H24ClFN4O3 and a molecular weight of 386.86 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[(5-carbamoyl-6-chloro-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-[(5-carbamoyl-6-chloro-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate
PubChem CID163456540
Molecular FormulaC17H24ClFN4O3
Molecular Weight386.86 g/mol
Exact Mass386.15
IUPAC Nametert-butyl N-[(1S)-2-[(5-carbamoyl-6-chloro-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCC1Nc1nc(Cl)c(C(N)=O)cc1F
InChIInChI=1S/C17H24ClFN4O3/c1-17(2,3)26-16(25)22-12-7-5-4-6-11(12)21-15-10(19)8-9(14(20)24)13(18)23-15/h8,11-12H,4-7H2,1-3H3,(H2,20,24)(H,21,23)(H,22,25)/t11?,12-/m0/s1
InChIKeyBKZMJAQYMZXNRI-KIYNQFGBSA-N
XLogP3.22
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.86
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl N-[(1S)-2-[(5-carbamoyl-6-chloro-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[4-[[5-carbamoyl-3-fluoro-6-(methylamino)-2-pyridinyl]amino]cyclohexyl]carbamate
CID 123685287
tert-butyl N-[(2S)-2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]cyclopentyl]carbamate
CID 154946470
tert-butyl 4-chloro-7-fluoro-1-methyl-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
CID 123658606
(3S)-3-[(5-carbamoyl-6-chloro-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 88537956
6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(4-chloroanilino)-5-fluoropyridine-3-carboxamide
CID 69285084
6-chloro-2-(cyclopropylmethylamino)-5-fluoropyridine-3-carboxamide
CID 118278443
tert-butyl N-[(1R,2R)-2-(2-aminoanilino)cyclohexyl]carbamate
CID 134843665
tert-butyl N-[(1S,2S)-2-[(3-bromo-5-methyl-2-pyridinyl)amino]cyclopentyl]carbamate
CID 118317030
tert-butyl N-[(1S,2S)-2-hydroxycyclohexyl]carbamate
CID 10013520
tert-butyl N-[(2S)-2-(methylamino)cyclohexyl]carbamate
CID 163904666
tert-butyl N-[(1S,2R)-2-[(5-methyl-1H-pyrazol-3-yl)amino]cyclohexyl]carbamate
CID 175178885
6-[[(1R)-2-aminocyclohexyl]amino]-2-(3-chloro-5-fluoroanilino)-5-fluoropyridine-3-carboxamide
CID 129192471

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[(5-carbamoyl-6-chloro-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-[(5-carbamoyl-6-chloro-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate (CID 163456540) is tert-butyl N-[(1S)-2-[(5-carbamoyl-6-chloro-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-[(5-carbamoyl-6-chloro-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-[(5-carbamoyl-6-chloro-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCCCC1Nc1nc(Cl)c(C(N)=O)cc1F.
What is the InChIKey of tert-butyl N-[(1S)-2-[(5-carbamoyl-6-chloro-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate?
The InChIKey is BKZMJAQYMZXNRI-KIYNQFGBSA-N. The full InChI is InChI=1S/C17H24ClFN4O3/c1-17(2,3)26-16(25)22-12-7-5-4-6-11(12)21-15-10(19)8-9(14(20)24)13(18)23-15/h8,11-12H,4-7H2,1-3H3,(H2,20,24)(H,21,23)(H,22,25)/t11?,12-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2-[(5-carbamoyl-6-chloro-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate?
tert-butyl N-[(1S)-2-[(5-carbamoyl-6-chloro-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate has a molecular weight of 386.86 g/mol, XLogP of 3.22, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-[(5-carbamoyl-6-chloro-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate is sourced from PubChem (CID 163456540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).