N-[[4-chloro-3-[[5-(2-methoxyethoxy)-6-[4-[4-(trifluoromethyl)cyclohexyl]butanoyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]methyl]formamide

C28H33ClF3N5O4 — CID 123444250

IUPACN-[[4-chloro-3-[[5-(2-methoxyethoxy)-6-[4-[4-(trifluoromethyl)cyclohexyl]butanoyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]methyl]formamide
SMILESCOCCOc1nc2nc(Nc3cc(CNC=O)ccc3Cl)[nH]c2cc1C(=O)CCCC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C28H33ClF3N5O4/c1-40-11-12-41-26-20(24(39)4-2-3-17-5-8-19(9-6-17)28(30,31)32)14-23-25(36-26)37-27(35-23)34-22-13-18(15-33-16-38)7-10-21(22)29/h7,10,13-14,16-17,19H,2-6,8-9,11-12,15H2,1H3,(H,33,38)(H2,34,35,36,37)
InChIKeyJPYQIMINVJTSFE-UHFFFAOYSA-N
MW596.05 g/mol
LogP6.35
Rot. Bonds14

About N-[[4-chloro-3-[[5-(2-methoxyethoxy)-6-[4-[4-(trifluoromethyl)cyclohexyl]butanoyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]methyl]formamide

N-[[4-chloro-3-[[5-(2-methoxyethoxy)-6-[4-[4-(trifluoromethyl)cyclohexyl]butanoyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]methyl]formamide (PubChem CID 123444250) has the molecular formula C28H33ClF3N5O4 and a molecular weight of 596.05 g/mol. Its IUPAC name is N-[[4-chloro-3-[[5-(2-methoxyethoxy)-6-[4-[4-(trifluoromethyl)cyclohexyl]butanoyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]methyl]formamide.

Molecular Properties

Compound NameN-[[4-chloro-3-[[5-(2-methoxyethoxy)-6-[4-[4-(trifluoromethyl)cyclohexyl]butanoyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]methyl]formamide
PubChem CID123444250
Molecular FormulaC28H33ClF3N5O4
Molecular Weight596.05 g/mol
Exact Mass595.22
IUPAC NameN-[[4-chloro-3-[[5-(2-methoxyethoxy)-6-[4-[4-(trifluoromethyl)cyclohexyl]butanoyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]methyl]formamide
SMILESCOCCOc1nc2nc(Nc3cc(CNC=O)ccc3Cl)[nH]c2cc1C(=O)CCCC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C28H33ClF3N5O4/c1-40-11-12-41-26-20(24(39)4-2-3-17-5-8-19(9-6-17)28(30,31)32)14-23-25(36-26)37-27(35-23)34-22-13-18(15-33-16-38)7-10-21(22)29/h7,10,13-14,16-17,19H,2-6,8-9,11-12,15H2,1H3,(H,33,38)(H2,34,35,36,37)
InChIKeyJPYQIMINVJTSFE-UHFFFAOYSA-N
XLogP6.35
TPSA118.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.05
LogP ≤ 56.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-[[5-(2-methoxyethoxy)-6-[4-[4-(trifluoromethyl)cyclohexyl]butanoyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]methyl]formamide?
The IUPAC name of N-[[4-chloro-3-[[5-(2-methoxyethoxy)-6-[4-[4-(trifluoromethyl)cyclohexyl]butanoyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]methyl]formamide (CID 123444250) is N-[[4-chloro-3-[[5-(2-methoxyethoxy)-6-[4-[4-(trifluoromethyl)cyclohexyl]butanoyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]methyl]formamide.
What is the SMILES notation for N-[[4-chloro-3-[[5-(2-methoxyethoxy)-6-[4-[4-(trifluoromethyl)cyclohexyl]butanoyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]methyl]formamide?
The canonical SMILES for N-[[4-chloro-3-[[5-(2-methoxyethoxy)-6-[4-[4-(trifluoromethyl)cyclohexyl]butanoyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]methyl]formamide is COCCOc1nc2nc(Nc3cc(CNC=O)ccc3Cl)[nH]c2cc1C(=O)CCCC1CCC(C(F)(F)F)CC1.
What is the InChIKey of N-[[4-chloro-3-[[5-(2-methoxyethoxy)-6-[4-[4-(trifluoromethyl)cyclohexyl]butanoyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]methyl]formamide?
The InChIKey is JPYQIMINVJTSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClF3N5O4/c1-40-11-12-41-26-20(24(39)4-2-3-17-5-8-19(9-6-17)28(30,31)32)14-23-25(36-26)37-27(35-23)34-22-13-18(15-33-16-38)7-10-21(22)29/h7,10,13-14,16-17,19H,2-6,8-9,11-12,15H2,1H3,(H,33,38)(H2,34,35,36,37).
What are the key properties of N-[[4-chloro-3-[[5-(2-methoxyethoxy)-6-[4-[4-(trifluoromethyl)cyclohexyl]butanoyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]methyl]formamide?
N-[[4-chloro-3-[[5-(2-methoxyethoxy)-6-[4-[4-(trifluoromethyl)cyclohexyl]butanoyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]methyl]formamide has a molecular weight of 596.05 g/mol, XLogP of 6.35, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-[[5-(2-methoxyethoxy)-6-[4-[4-(trifluoromethyl)cyclohexyl]butanoyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]methyl]formamide is sourced from PubChem (CID 123444250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).