tert-butyl N-[2-[5-[3-chloro-4-(dimethylcarbamoyl)phenyl]-3-cyano-2-pyridinyl]-1-pyrrolidin-2-ylethyl]carbamate

C26H32ClN5O3 — CID 145309736

IUPACtert-butyl N-[2-[5-[3-chloro-4-(dimethylcarbamoyl)phenyl]-3-cyano-2-pyridinyl]-1-pyrrolidin-2-ylethyl]carbamate
SMILESCN(C)C(=O)c1ccc(-c2cnc(CC(NC(=O)OC(C)(C)C)C3CCCN3)c(C#N)c2)cc1Cl
InChIInChI=1S/C26H32ClN5O3/c1-26(2,3)35-25(34)31-23(21-7-6-10-29-21)13-22-17(14-28)11-18(15-30-22)16-8-9-19(20(27)12-16)24(33)32(4)5/h8-9,11-12,15,21,23,29H,6-7,10,13H2,1-5H3,(H,31,34)
InChIKeyAATXRCOMHQZPLD-UHFFFAOYSA-N
MW498.03 g/mol
LogP4.16
Rot. Bonds6

About tert-butyl N-[2-[5-[3-chloro-4-(dimethylcarbamoyl)phenyl]-3-cyano-2-pyridinyl]-1-pyrrolidin-2-ylethyl]carbamate

tert-butyl N-[2-[5-[3-chloro-4-(dimethylcarbamoyl)phenyl]-3-cyano-2-pyridinyl]-1-pyrrolidin-2-ylethyl]carbamate (PubChem CID 145309736) has the molecular formula C26H32ClN5O3 and a molecular weight of 498.03 g/mol. Its IUPAC name is tert-butyl N-[2-[5-[3-chloro-4-(dimethylcarbamoyl)phenyl]-3-cyano-2-pyridinyl]-1-pyrrolidin-2-ylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[5-[3-chloro-4-(dimethylcarbamoyl)phenyl]-3-cyano-2-pyridinyl]-1-pyrrolidin-2-ylethyl]carbamate
PubChem CID145309736
Molecular FormulaC26H32ClN5O3
Molecular Weight498.03 g/mol
Exact Mass497.22
IUPAC Nametert-butyl N-[2-[5-[3-chloro-4-(dimethylcarbamoyl)phenyl]-3-cyano-2-pyridinyl]-1-pyrrolidin-2-ylethyl]carbamate
SMILESCN(C)C(=O)c1ccc(-c2cnc(CC(NC(=O)OC(C)(C)C)C3CCCN3)c(C#N)c2)cc1Cl
InChIInChI=1S/C26H32ClN5O3/c1-26(2,3)35-25(34)31-23(21-7-6-10-29-21)13-22-17(14-28)11-18(15-30-22)16-8-9-19(20(27)12-16)24(33)32(4)5/h8-9,11-12,15,21,23,29H,6-7,10,13H2,1-5H3,(H,31,34)
InChIKeyAATXRCOMHQZPLD-UHFFFAOYSA-N
XLogP4.16
TPSA107.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.03
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[2-[5-[3-chloro-4-(dimethylcarbamoyl)phenyl]-3-cyano-2-pyridinyl]-1-pyrrolidin-2-ylethyl]carbamate with MolForge

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Related Compounds

2-chloro-4-[5-cyano-6-(4-propan-2-ylsulfanylpiperazin-1-yl)-3-pyridinyl]-N,N-dimethylbenzamide
CID 145309714
2-chloro-4-[5-cyano-6-[4-[(2-fluorophenyl)methoxy]piperazin-1-yl]-3-pyridinyl]-N,N-dimethylbenzamide
CID 129144056
2-chloro-4-[6-[4-[2-chloro-6-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-5-cyano-3-pyridinyl]-N,N-dimethylbenzamide
CID 129143779
tert-butyl N-[(1S,2S,3S)-1,2-dihydroxy-4-methyl-1-[(2S)-pyrrolidin-2-yl]pentan-3-yl]carbamate
CID 101346841
tert-butyl N-[2-(6-chloro-3-pyridinyl)-1-cyclobutylethyl]carbamate
CID 155702899
tert-butyl 4-[5-[3-chloro-4-(dimethylcarbamoyl)phenoxy]-4-methylpentan-2-yl]piperidine-1-carboxylate
CID 134434159
2-chloro-4-(2,2-dimethyl-3-piperidin-4-ylpropoxy)-N,N-dimethylbenzamide
CID 142325162
tert-butyl N-[(2S)-1-[2-cyano-4-(6-methylpyridazin-4-yl)phenoxy]-4-methylpentan-2-yl]carbamate
CID 118429632
4-[5-amino-6-(4-cyclohexylsulfinylpiperazin-1-yl)-3-pyridinyl]-2-chloro-N,N-dimethylbenzamide
CID 129144059
tert-butyl N-[azetidin-2-yl(phenyl)methyl]carbamate
CID 20795477
tert-butyl N-[(2S)-1-[2-cyano-4-[2-(4-piperidin-4-ylanilino)-4-pyridinyl]phenoxy]-4-methylpentan-2-yl]carbamate
CID 178093912
tert-butyl N-[3-(2-chloro-5-cyano-3-pyridinyl)-2,3-dihydroxypropyl]carbamate
CID 170832083

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[5-[3-chloro-4-(dimethylcarbamoyl)phenyl]-3-cyano-2-pyridinyl]-1-pyrrolidin-2-ylethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[5-[3-chloro-4-(dimethylcarbamoyl)phenyl]-3-cyano-2-pyridinyl]-1-pyrrolidin-2-ylethyl]carbamate (CID 145309736) is tert-butyl N-[2-[5-[3-chloro-4-(dimethylcarbamoyl)phenyl]-3-cyano-2-pyridinyl]-1-pyrrolidin-2-ylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[5-[3-chloro-4-(dimethylcarbamoyl)phenyl]-3-cyano-2-pyridinyl]-1-pyrrolidin-2-ylethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[5-[3-chloro-4-(dimethylcarbamoyl)phenyl]-3-cyano-2-pyridinyl]-1-pyrrolidin-2-ylethyl]carbamate is CN(C)C(=O)c1ccc(-c2cnc(CC(NC(=O)OC(C)(C)C)C3CCCN3)c(C#N)c2)cc1Cl.
What is the InChIKey of tert-butyl N-[2-[5-[3-chloro-4-(dimethylcarbamoyl)phenyl]-3-cyano-2-pyridinyl]-1-pyrrolidin-2-ylethyl]carbamate?
The InChIKey is AATXRCOMHQZPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN5O3/c1-26(2,3)35-25(34)31-23(21-7-6-10-29-21)13-22-17(14-28)11-18(15-30-22)16-8-9-19(20(27)12-16)24(33)32(4)5/h8-9,11-12,15,21,23,29H,6-7,10,13H2,1-5H3,(H,31,34).
What are the key properties of tert-butyl N-[2-[5-[3-chloro-4-(dimethylcarbamoyl)phenyl]-3-cyano-2-pyridinyl]-1-pyrrolidin-2-ylethyl]carbamate?
tert-butyl N-[2-[5-[3-chloro-4-(dimethylcarbamoyl)phenyl]-3-cyano-2-pyridinyl]-1-pyrrolidin-2-ylethyl]carbamate has a molecular weight of 498.03 g/mol, XLogP of 4.16, 6 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-[3-chloro-4-(dimethylcarbamoyl)phenyl]-3-cyano-2-pyridinyl]-1-pyrrolidin-2-ylethyl]carbamate is sourced from PubChem (CID 145309736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).