5-chloro-N-[(3S,5R)-5-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]-1-methylpiperidin-3-yl]-2-(2-hydroxyethoxy)benzamide

C29H28ClFN8O3 — CID 172602118

IUPAC5-chloro-N-[(3S,5R)-5-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]-1-methylpiperidin-3-yl]-2-(2-hydroxyethoxy)benzamide
SMILESCN1C[C@@H](NC(=O)c2cc(Cl)ccc2OCCO)C[C@@H](n2c(-c3ccccc3F)nc3cnc(-c4ncn[nH]4)cc32)C1
InChIInChI=1S/C29H28ClFN8O3/c1-38-14-18(35-29(41)21-10-17(30)6-7-26(21)42-9-8-40)11-19(15-38)39-25-12-23(27-33-16-34-37-27)32-13-24(25)36-28(39)20-4-2-3-5-22(20)31/h2-7,10,12-13,16,18-19,40H,8-9,11,14-15H2,1H3,(H,35,41)(H,33,34,37)/t18-,19+/m0/s1
InChIKeyCPWKCJQRYUJAOR-RBUKOAKNSA-N
MW591.05 g/mol
LogP3.72
Rot. Bonds8

About 5-chloro-N-[(3S,5R)-5-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]-1-methylpiperidin-3-yl]-2-(2-hydroxyethoxy)benzamide

5-chloro-N-[(3S,5R)-5-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]-1-methylpiperidin-3-yl]-2-(2-hydroxyethoxy)benzamide (PubChem CID 172602118) has the molecular formula C29H28ClFN8O3 and a molecular weight of 591.05 g/mol. Its IUPAC name is 5-chloro-N-[(3S,5R)-5-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]-1-methylpiperidin-3-yl]-2-(2-hydroxyethoxy)benzamide.

Molecular Properties

Compound Name5-chloro-N-[(3S,5R)-5-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]-1-methylpiperidin-3-yl]-2-(2-hydroxyethoxy)benzamide
PubChem CID172602118
Molecular FormulaC29H28ClFN8O3
Molecular Weight591.05 g/mol
Exact Mass590.20
IUPAC Name5-chloro-N-[(3S,5R)-5-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]-1-methylpiperidin-3-yl]-2-(2-hydroxyethoxy)benzamide
SMILESCN1C[C@@H](NC(=O)c2cc(Cl)ccc2OCCO)C[C@@H](n2c(-c3ccccc3F)nc3cnc(-c4ncn[nH]4)cc32)C1
InChIInChI=1S/C29H28ClFN8O3/c1-38-14-18(35-29(41)21-10-17(30)6-7-26(21)42-9-8-40)11-19(15-38)39-25-12-23(27-33-16-34-37-27)32-13-24(25)36-28(39)20-4-2-3-5-22(20)31/h2-7,10,12-13,16,18-19,40H,8-9,11,14-15H2,1H3,(H,35,41)(H,33,34,37)/t18-,19+/m0/s1
InChIKeyCPWKCJQRYUJAOR-RBUKOAKNSA-N
XLogP3.72
TPSA134.08 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.05
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(3S,5R)-5-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]-1-methylpiperidin-3-yl]-2-(2-hydroxyethoxy)benzamide?
The IUPAC name of 5-chloro-N-[(3S,5R)-5-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]-1-methylpiperidin-3-yl]-2-(2-hydroxyethoxy)benzamide (CID 172602118) is 5-chloro-N-[(3S,5R)-5-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]-1-methylpiperidin-3-yl]-2-(2-hydroxyethoxy)benzamide.
What is the SMILES notation for 5-chloro-N-[(3S,5R)-5-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]-1-methylpiperidin-3-yl]-2-(2-hydroxyethoxy)benzamide?
The canonical SMILES for 5-chloro-N-[(3S,5R)-5-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]-1-methylpiperidin-3-yl]-2-(2-hydroxyethoxy)benzamide is CN1C[C@@H](NC(=O)c2cc(Cl)ccc2OCCO)C[C@@H](n2c(-c3ccccc3F)nc3cnc(-c4ncn[nH]4)cc32)C1.
What is the InChIKey of 5-chloro-N-[(3S,5R)-5-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]-1-methylpiperidin-3-yl]-2-(2-hydroxyethoxy)benzamide?
The InChIKey is CPWKCJQRYUJAOR-RBUKOAKNSA-N. The full InChI is InChI=1S/C29H28ClFN8O3/c1-38-14-18(35-29(41)21-10-17(30)6-7-26(21)42-9-8-40)11-19(15-38)39-25-12-23(27-33-16-34-37-27)32-13-24(25)36-28(39)20-4-2-3-5-22(20)31/h2-7,10,12-13,16,18-19,40H,8-9,11,14-15H2,1H3,(H,35,41)(H,33,34,37)/t18-,19+/m0/s1.
What are the key properties of 5-chloro-N-[(3S,5R)-5-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]-1-methylpiperidin-3-yl]-2-(2-hydroxyethoxy)benzamide?
5-chloro-N-[(3S,5R)-5-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]-1-methylpiperidin-3-yl]-2-(2-hydroxyethoxy)benzamide has a molecular weight of 591.05 g/mol, XLogP of 3.72, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(3S,5R)-5-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]-1-methylpiperidin-3-yl]-2-(2-hydroxyethoxy)benzamide is sourced from PubChem (CID 172602118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).