[(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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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).