[(1R)-1-(2-chlorophenyl)ethyl] N-[5-[5-[(1-cyano-3-hydroxycyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate

C23H22ClN7O4 — CID 170047835

IUPAC[(1R)-1-(2-chlorophenyl)ethyl] N-[5-[5-[(1-cyano-3-hydroxycyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)C3(C#N)CC(O)C3)cn2)nnn1C)c1ccccc1Cl
InChIInChI=1S/C23H22ClN7O4/c1-13(16-5-3-4-6-17(16)24)35-22(34)28-20-19(29-30-31(20)2)18-8-7-14(11-26-18)27-21(33)23(12-25)9-15(32)10-23/h3-8,11,13,15,32H,9-10H2,1-2H3,(H,27,33)(H,28,34)/t13-,15?,23?/m1/s1
InChIKeyCTGMRSUGKUEOOE-IZCNLJRESA-N
MW495.93 g/mol
LogP3.44
Rot. Bonds6

About [(1R)-1-(2-chlorophenyl)ethyl] N-[5-[5-[(1-cyano-3-hydroxycyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate

[(1R)-1-(2-chlorophenyl)ethyl] N-[5-[5-[(1-cyano-3-hydroxycyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (PubChem CID 170047835) has the molecular formula C23H22ClN7O4 and a molecular weight of 495.93 g/mol. Its IUPAC name is [(1R)-1-(2-chlorophenyl)ethyl] N-[5-[5-[(1-cyano-3-hydroxycyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.

Molecular Properties

Compound Name[(1R)-1-(2-chlorophenyl)ethyl] N-[5-[5-[(1-cyano-3-hydroxycyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
PubChem CID170047835
Molecular FormulaC23H22ClN7O4
Molecular Weight495.93 g/mol
Exact Mass495.14
IUPAC Name[(1R)-1-(2-chlorophenyl)ethyl] N-[5-[5-[(1-cyano-3-hydroxycyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)C3(C#N)CC(O)C3)cn2)nnn1C)c1ccccc1Cl
InChIInChI=1S/C23H22ClN7O4/c1-13(16-5-3-4-6-17(16)24)35-22(34)28-20-19(29-30-31(20)2)18-8-7-14(11-26-18)27-21(33)23(12-25)9-15(32)10-23/h3-8,11,13,15,32H,9-10H2,1-2H3,(H,27,33)(H,28,34)/t13-,15?,23?/m1/s1
InChIKeyCTGMRSUGKUEOOE-IZCNLJRESA-N
XLogP3.44
TPSA155.05 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.93
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

tert-butyl N-[6-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]carbamate
CID 162377995
[(1R)-1-(2-chlorophenyl)ethyl] N-[3-methyl-5-[5-[[(3R)-3-methylpyrrolidine-1-carbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate
CID 170047924
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(3-cyanobicyclo[1.1.1]pentane-1-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 162377986
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(1,3-dicyano-2,2-dimethylcyclopropanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 162377980
[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[(4-cyanopiperidine-4-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 162377605
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate
CID 162378011
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[[3-hydroxy-3-(trifluoromethyl)cyclobutanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 162377738
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-(5-acetamido-2-pyridinyl)-3-methyltriazol-4-yl]carbamate
CID 162377937
1-(2-chloro-3-pyridinyl)ethyl N-[5-[5-[(2-cyanocyclopropanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 162377801
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[[(1S,2S)-2-cyanocyclopropanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 162377710
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[[1-(fluoromethyl)cyclopropanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 162377536
[(2R)-4-[[6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]carbamoyl]-2-bicyclo[2.1.1]hexanyl] methanesulfonate
CID 168928024

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-chlorophenyl)ethyl] N-[5-[5-[(1-cyano-3-hydroxycyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The IUPAC name of [(1R)-1-(2-chlorophenyl)ethyl] N-[5-[5-[(1-cyano-3-hydroxycyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (CID 170047835) is [(1R)-1-(2-chlorophenyl)ethyl] N-[5-[5-[(1-cyano-3-hydroxycyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.
What is the SMILES notation for [(1R)-1-(2-chlorophenyl)ethyl] N-[5-[5-[(1-cyano-3-hydroxycyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The canonical SMILES for [(1R)-1-(2-chlorophenyl)ethyl] N-[5-[5-[(1-cyano-3-hydroxycyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is C[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)C3(C#N)CC(O)C3)cn2)nnn1C)c1ccccc1Cl.
What is the InChIKey of [(1R)-1-(2-chlorophenyl)ethyl] N-[5-[5-[(1-cyano-3-hydroxycyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The InChIKey is CTGMRSUGKUEOOE-IZCNLJRESA-N. The full InChI is InChI=1S/C23H22ClN7O4/c1-13(16-5-3-4-6-17(16)24)35-22(34)28-20-19(29-30-31(20)2)18-8-7-14(11-26-18)27-21(33)23(12-25)9-15(32)10-23/h3-8,11,13,15,32H,9-10H2,1-2H3,(H,27,33)(H,28,34)/t13-,15?,23?/m1/s1.
What are the key properties of [(1R)-1-(2-chlorophenyl)ethyl] N-[5-[5-[(1-cyano-3-hydroxycyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
[(1R)-1-(2-chlorophenyl)ethyl] N-[5-[5-[(1-cyano-3-hydroxycyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate has a molecular weight of 495.93 g/mol, XLogP of 3.44, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2-chlorophenyl)ethyl] N-[5-[5-[(1-cyano-3-hydroxycyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is sourced from PubChem (CID 170047835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).