[(1R,2S,6R)-2-[(5-chloro-1,3-thiazole-2-carbonyl)amino]-6-[6-(3,4-dimethyl-1,2,4-triazolidin-3-yl)-2-(2-fluorophenyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl] methyl carbonate

C28H30ClFN8O4S — CID 168885390

IUPAC[(1R,2S,6R)-2-[(5-chloro-1,3-thiazole-2-carbonyl)amino]-6-[6-(3,4-dimethyl-1,2,4-triazolidin-3-yl)-2-(2-fluorophenyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl] methyl carbonate
SMILESCOC(=O)O[C@@H]1[C@@H](NC(=O)c2ncc(Cl)s2)CCC[C@H]1n1c(-c2ccccc2F)nc2cnc(C3(C)NNCN3C)cc21
InChIInChI=1S/C28H30ClFN8O4S/c1-28(36-33-14-37(28)2)21-11-20-18(12-31-21)34-24(15-7-4-5-8-16(15)30)38(20)19-10-6-9-17(23(19)42-27(40)41-3)35-25(39)26-32-13-22(29)43-26/h4-5,7-8,11-13,17,19,23,33,36H,6,9-10,14H2,1-3H3,(H,35,39)/t17-,19+,23+,28?/m0/s1
InChIKeyNFWBGNDJKBVUQN-IVQLWIDVSA-N
MW629.12 g/mol
LogP4.19
Rot. Bonds6

About [(1R,2S,6R)-2-[(5-chloro-1,3-thiazole-2-carbonyl)amino]-6-[6-(3,4-dimethyl-1,2,4-triazolidin-3-yl)-2-(2-fluorophenyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl] methyl carbonate

[(1R,2S,6R)-2-[(5-chloro-1,3-thiazole-2-carbonyl)amino]-6-[6-(3,4-dimethyl-1,2,4-triazolidin-3-yl)-2-(2-fluorophenyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl] methyl carbonate (PubChem CID 168885390) has the molecular formula C28H30ClFN8O4S and a molecular weight of 629.12 g/mol. Its IUPAC name is [(1R,2S,6R)-2-[(5-chloro-1,3-thiazole-2-carbonyl)amino]-6-[6-(3,4-dimethyl-1,2,4-triazolidin-3-yl)-2-(2-fluorophenyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl] methyl carbonate.

Molecular Properties

Compound Name[(1R,2S,6R)-2-[(5-chloro-1,3-thiazole-2-carbonyl)amino]-6-[6-(3,4-dimethyl-1,2,4-triazolidin-3-yl)-2-(2-fluorophenyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl] methyl carbonate
PubChem CID168885390
Molecular FormulaC28H30ClFN8O4S
Molecular Weight629.12 g/mol
Exact Mass628.18
IUPAC Name[(1R,2S,6R)-2-[(5-chloro-1,3-thiazole-2-carbonyl)amino]-6-[6-(3,4-dimethyl-1,2,4-triazolidin-3-yl)-2-(2-fluorophenyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl] methyl carbonate
SMILESCOC(=O)O[C@@H]1[C@@H](NC(=O)c2ncc(Cl)s2)CCC[C@H]1n1c(-c2ccccc2F)nc2cnc(C3(C)NNCN3C)cc21
InChIInChI=1S/C28H30ClFN8O4S/c1-28(36-33-14-37(28)2)21-11-20-18(12-31-21)34-24(15-7-4-5-8-16(15)30)38(20)19-10-6-9-17(23(19)42-27(40)41-3)35-25(39)26-32-13-22(29)43-26/h4-5,7-8,11-13,17,19,23,33,36H,6,9-10,14H2,1-3H3,(H,35,39)/t17-,19+,23+,28?/m0/s1
InChIKeyNFWBGNDJKBVUQN-IVQLWIDVSA-N
XLogP4.19
TPSA135.53 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.12
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze [(1R,2S,6R)-2-[(5-chloro-1,3-thiazole-2-carbonyl)amino]-6-[6-(3,4-dimethyl-1,2,4-triazolidin-3-yl)-2-(2-fluorophenyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl] methyl carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,6R)-2-[(5-chloro-1,3-thiazole-2-carbonyl)amino]-6-[6-(3,4-dimethyl-1,2,4-triazolidin-3-yl)-2-(2-fluorophenyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl] methyl carbonate?
The IUPAC name of [(1R,2S,6R)-2-[(5-chloro-1,3-thiazole-2-carbonyl)amino]-6-[6-(3,4-dimethyl-1,2,4-triazolidin-3-yl)-2-(2-fluorophenyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl] methyl carbonate (CID 168885390) is [(1R,2S,6R)-2-[(5-chloro-1,3-thiazole-2-carbonyl)amino]-6-[6-(3,4-dimethyl-1,2,4-triazolidin-3-yl)-2-(2-fluorophenyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl] methyl carbonate.
What is the SMILES notation for [(1R,2S,6R)-2-[(5-chloro-1,3-thiazole-2-carbonyl)amino]-6-[6-(3,4-dimethyl-1,2,4-triazolidin-3-yl)-2-(2-fluorophenyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl] methyl carbonate?
The canonical SMILES for [(1R,2S,6R)-2-[(5-chloro-1,3-thiazole-2-carbonyl)amino]-6-[6-(3,4-dimethyl-1,2,4-triazolidin-3-yl)-2-(2-fluorophenyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl] methyl carbonate is COC(=O)O[C@@H]1[C@@H](NC(=O)c2ncc(Cl)s2)CCC[C@H]1n1c(-c2ccccc2F)nc2cnc(C3(C)NNCN3C)cc21.
What is the InChIKey of [(1R,2S,6R)-2-[(5-chloro-1,3-thiazole-2-carbonyl)amino]-6-[6-(3,4-dimethyl-1,2,4-triazolidin-3-yl)-2-(2-fluorophenyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl] methyl carbonate?
The InChIKey is NFWBGNDJKBVUQN-IVQLWIDVSA-N. The full InChI is InChI=1S/C28H30ClFN8O4S/c1-28(36-33-14-37(28)2)21-11-20-18(12-31-21)34-24(15-7-4-5-8-16(15)30)38(20)19-10-6-9-17(23(19)42-27(40)41-3)35-25(39)26-32-13-22(29)43-26/h4-5,7-8,11-13,17,19,23,33,36H,6,9-10,14H2,1-3H3,(H,35,39)/t17-,19+,23+,28?/m0/s1.
What are the key properties of [(1R,2S,6R)-2-[(5-chloro-1,3-thiazole-2-carbonyl)amino]-6-[6-(3,4-dimethyl-1,2,4-triazolidin-3-yl)-2-(2-fluorophenyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl] methyl carbonate?
[(1R,2S,6R)-2-[(5-chloro-1,3-thiazole-2-carbonyl)amino]-6-[6-(3,4-dimethyl-1,2,4-triazolidin-3-yl)-2-(2-fluorophenyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl] methyl carbonate has a molecular weight of 629.12 g/mol, XLogP of 4.19, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,6R)-2-[(5-chloro-1,3-thiazole-2-carbonyl)amino]-6-[6-(3,4-dimethyl-1,2,4-triazolidin-3-yl)-2-(2-fluorophenyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl] methyl carbonate is sourced from PubChem (CID 168885390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).