5-chloro-N-[(1S,3R,5R)-3-[2-(2-fluorophenyl)-6-(methylamino)imidazo[4,5-c]pyridin-1-yl]-5-hydroxycyclohexyl]-1,3-thiazole-2-carboxamide

C23H22ClFN6O2S — CID 170179631

IUPAC5-chloro-N-[(1S,3R,5R)-3-[2-(2-fluorophenyl)-6-(methylamino)imidazo[4,5-c]pyridin-1-yl]-5-hydroxycyclohexyl]-1,3-thiazole-2-carboxamide
SMILESCNc1cc2c(cn1)nc(-c1ccccc1F)n2[C@H]1C[C@H](O)C[C@@H](NC(=O)c2ncc(Cl)s2)C1
InChIInChI=1S/C23H22ClFN6O2S/c1-26-20-9-18-17(10-27-20)30-21(15-4-2-3-5-16(15)25)31(18)13-6-12(7-14(32)8-13)29-22(33)23-28-11-19(24)34-23/h2-5,9-14,32H,6-8H2,1H3,(H,26,27)(H,29,33)/t12-,13+,14+/m0/s1
InChIKeyKQFPPYAMSHYTRV-BFHYXJOUSA-N
MW500.99 g/mol
LogP4.27
Rot. Bonds5

About 5-chloro-N-[(1S,3R,5R)-3-[2-(2-fluorophenyl)-6-(methylamino)imidazo[4,5-c]pyridin-1-yl]-5-hydroxycyclohexyl]-1,3-thiazole-2-carboxamide

5-chloro-N-[(1S,3R,5R)-3-[2-(2-fluorophenyl)-6-(methylamino)imidazo[4,5-c]pyridin-1-yl]-5-hydroxycyclohexyl]-1,3-thiazole-2-carboxamide (PubChem CID 170179631) has the molecular formula C23H22ClFN6O2S and a molecular weight of 500.99 g/mol. Its IUPAC name is 5-chloro-N-[(1S,3R,5R)-3-[2-(2-fluorophenyl)-6-(methylamino)imidazo[4,5-c]pyridin-1-yl]-5-hydroxycyclohexyl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(1S,3R,5R)-3-[2-(2-fluorophenyl)-6-(methylamino)imidazo[4,5-c]pyridin-1-yl]-5-hydroxycyclohexyl]-1,3-thiazole-2-carboxamide
PubChem CID170179631
Molecular FormulaC23H22ClFN6O2S
Molecular Weight500.99 g/mol
Exact Mass500.12
IUPAC Name5-chloro-N-[(1S,3R,5R)-3-[2-(2-fluorophenyl)-6-(methylamino)imidazo[4,5-c]pyridin-1-yl]-5-hydroxycyclohexyl]-1,3-thiazole-2-carboxamide
SMILESCNc1cc2c(cn1)nc(-c1ccccc1F)n2[C@H]1C[C@H](O)C[C@@H](NC(=O)c2ncc(Cl)s2)C1
InChIInChI=1S/C23H22ClFN6O2S/c1-26-20-9-18-17(10-27-20)30-21(15-4-2-3-5-16(15)25)31(18)13-6-12(7-14(32)8-13)29-22(33)23-28-11-19(24)34-23/h2-5,9-14,32H,6-8H2,1H3,(H,26,27)(H,29,33)/t12-,13+,14+/m0/s1
InChIKeyKQFPPYAMSHYTRV-BFHYXJOUSA-N
XLogP4.27
TPSA104.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.99
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-chloro-N-[(1S,3R,5R)-3-[2-(2-fluorophenyl)-6-(methylamino)imidazo[4,5-c]pyridin-1-yl]-5-hydroxycyclohexyl]-1,3-thiazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(1S,3R,5R)-3-[2-(2-fluorophenyl)-6-(methylamino)imidazo[4,5-c]pyridin-1-yl]-5-hydroxycyclohexyl]-1,3-thiazole-2-carboxamide?
The IUPAC name of 5-chloro-N-[(1S,3R,5R)-3-[2-(2-fluorophenyl)-6-(methylamino)imidazo[4,5-c]pyridin-1-yl]-5-hydroxycyclohexyl]-1,3-thiazole-2-carboxamide (CID 170179631) is 5-chloro-N-[(1S,3R,5R)-3-[2-(2-fluorophenyl)-6-(methylamino)imidazo[4,5-c]pyridin-1-yl]-5-hydroxycyclohexyl]-1,3-thiazole-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(1S,3R,5R)-3-[2-(2-fluorophenyl)-6-(methylamino)imidazo[4,5-c]pyridin-1-yl]-5-hydroxycyclohexyl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(1S,3R,5R)-3-[2-(2-fluorophenyl)-6-(methylamino)imidazo[4,5-c]pyridin-1-yl]-5-hydroxycyclohexyl]-1,3-thiazole-2-carboxamide is CNc1cc2c(cn1)nc(-c1ccccc1F)n2[C@H]1C[C@H](O)C[C@@H](NC(=O)c2ncc(Cl)s2)C1.
What is the InChIKey of 5-chloro-N-[(1S,3R,5R)-3-[2-(2-fluorophenyl)-6-(methylamino)imidazo[4,5-c]pyridin-1-yl]-5-hydroxycyclohexyl]-1,3-thiazole-2-carboxamide?
The InChIKey is KQFPPYAMSHYTRV-BFHYXJOUSA-N. The full InChI is InChI=1S/C23H22ClFN6O2S/c1-26-20-9-18-17(10-27-20)30-21(15-4-2-3-5-16(15)25)31(18)13-6-12(7-14(32)8-13)29-22(33)23-28-11-19(24)34-23/h2-5,9-14,32H,6-8H2,1H3,(H,26,27)(H,29,33)/t12-,13+,14+/m0/s1.
What are the key properties of 5-chloro-N-[(1S,3R,5R)-3-[2-(2-fluorophenyl)-6-(methylamino)imidazo[4,5-c]pyridin-1-yl]-5-hydroxycyclohexyl]-1,3-thiazole-2-carboxamide?
5-chloro-N-[(1S,3R,5R)-3-[2-(2-fluorophenyl)-6-(methylamino)imidazo[4,5-c]pyridin-1-yl]-5-hydroxycyclohexyl]-1,3-thiazole-2-carboxamide has a molecular weight of 500.99 g/mol, XLogP of 4.27, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(1S,3R,5R)-3-[2-(2-fluorophenyl)-6-(methylamino)imidazo[4,5-c]pyridin-1-yl]-5-hydroxycyclohexyl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 170179631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).