2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[(5-propan-2-yl-1,5-diazocan-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide

C31H34ClF3N6O — CID 143658086

IUPAC2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[(5-propan-2-yl-1,5-diazocan-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
SMILESCC(C)N1CCCN(Cc2ccc(NC(=O)Cc3ccc(-n4cnc5cccnc54)cc3Cl)cc2C(F)(F)F)CCC1
InChIInChI=1S/C31H34ClF3N6O/c1-21(2)40-14-4-12-39(13-5-15-40)19-23-7-9-24(17-26(23)31(33,34)35)38-29(42)16-22-8-10-25(18-27(22)32)41-20-37-28-6-3-11-36-30(28)41/h3,6-11,17-18,20-21H,4-5,12-16,19H2,1-2H3,(H,38,42)
InChIKeyCYKFPXXSILWOBR-UHFFFAOYSA-N
MW599.10 g/mol
LogP6.58
Rot. Bonds7

About 2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[(5-propan-2-yl-1,5-diazocan-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide

2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[(5-propan-2-yl-1,5-diazocan-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 143658086) has the molecular formula C31H34ClF3N6O and a molecular weight of 599.10 g/mol. Its IUPAC name is 2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[(5-propan-2-yl-1,5-diazocan-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[(5-propan-2-yl-1,5-diazocan-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
PubChem CID143658086
Molecular FormulaC31H34ClF3N6O
Molecular Weight599.10 g/mol
Exact Mass598.24
IUPAC Name2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[(5-propan-2-yl-1,5-diazocan-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
SMILESCC(C)N1CCCN(Cc2ccc(NC(=O)Cc3ccc(-n4cnc5cccnc54)cc3Cl)cc2C(F)(F)F)CCC1
InChIInChI=1S/C31H34ClF3N6O/c1-21(2)40-14-4-12-39(13-5-15-40)19-23-7-9-24(17-26(23)31(33,34)35)38-29(42)16-22-8-10-25(18-27(22)32)41-20-37-28-6-3-11-36-30(28)41/h3,6-11,17-18,20-21H,4-5,12-16,19H2,1-2H3,(H,38,42)
InChIKeyCYKFPXXSILWOBR-UHFFFAOYSA-N
XLogP6.58
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.10
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[(5-propan-2-yl-1,5-diazocan-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide with MolForge

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Related Compounds

2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[(1-propan-2-ylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
CID 25065371
N-[4-(diethylaminomethyl)-3-(trifluoromethyl)phenyl]-2-(4-imidazo[4,5-b]pyridin-3-yl-2-methylphenyl)acetamide
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N-[4-[3-(dimethylamino)prop-1-ynyl]-3-(trifluoromethyl)phenyl]-2-(4-imidazo[4,5-b]pyridin-3-ylphenyl)acetamide
CID 11993289
2-(3-bromo-4-fluorophenyl)-N-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
CID 118452108
1-(5-imidazo[1,2-a]pyridin-8-yl-1-methylpyrazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 130395162
1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea
CID 23155077
1-[4-[(4-hydroxypiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea
CID 23155280
2-[4-(benzimidazol-1-yl)phenyl]-N-[4-[(1-ethylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
CID 25065372
3-imidazo[1,2-a]pyrazin-3-yl-N-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 67891361
1-[4-[6-(methylamino)purin-9-yl]phenyl]-3-[4-[(2-pyrrolidin-1-ylethylamino)methyl]-3-(trifluoromethyl)phenyl]urea
CID 23155277
1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-quinolin-6-yloxyphenyl)urea
CID 134294499
ethane;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(3-methylphenyl)acetamide
CID 144745028

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[(5-propan-2-yl-1,5-diazocan-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[(5-propan-2-yl-1,5-diazocan-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide (CID 143658086) is 2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[(5-propan-2-yl-1,5-diazocan-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[(5-propan-2-yl-1,5-diazocan-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[(5-propan-2-yl-1,5-diazocan-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide is CC(C)N1CCCN(Cc2ccc(NC(=O)Cc3ccc(-n4cnc5cccnc54)cc3Cl)cc2C(F)(F)F)CCC1.
What is the InChIKey of 2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[(5-propan-2-yl-1,5-diazocan-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is CYKFPXXSILWOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClF3N6O/c1-21(2)40-14-4-12-39(13-5-15-40)19-23-7-9-24(17-26(23)31(33,34)35)38-29(42)16-22-8-10-25(18-27(22)32)41-20-37-28-6-3-11-36-30(28)41/h3,6-11,17-18,20-21H,4-5,12-16,19H2,1-2H3,(H,38,42).
What are the key properties of 2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[(5-propan-2-yl-1,5-diazocan-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide?
2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[(5-propan-2-yl-1,5-diazocan-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 599.10 g/mol, XLogP of 6.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[(5-propan-2-yl-1,5-diazocan-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 143658086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).