2,4-difluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]benzamide

C30H38F2N6O3 — CID 66728998

IUPAC2,4-difluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]benzamide
SMILESCC(C)NC(=O)C1CCC(n2c(NC(=O)c3ccc(F)cc3F)nc3cnc(OCCN4CCCCC4)cc32)CC1
InChIInChI=1S/C30H38F2N6O3/c1-19(2)34-28(39)20-6-9-22(10-7-20)38-26-17-27(41-15-14-37-12-4-3-5-13-37)33-18-25(26)35-30(38)36-29(40)23-11-8-21(31)16-24(23)32/h8,11,16-20,22H,3-7,9-10,12-15H2,1-2H3,(H,34,39)(H,35,36,40)
InChIKeyBAHAHMULZVZZCZ-UHFFFAOYSA-N
MW568.67 g/mol
LogP5.08
Rot. Bonds9

About 2,4-difluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]benzamide

2,4-difluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]benzamide (PubChem CID 66728998) has the molecular formula C30H38F2N6O3 and a molecular weight of 568.67 g/mol. Its IUPAC name is 2,4-difluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]benzamide.

Molecular Properties

Compound Name2,4-difluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]benzamide
PubChem CID66728998
Molecular FormulaC30H38F2N6O3
Molecular Weight568.67 g/mol
Exact Mass568.30
IUPAC Name2,4-difluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]benzamide
SMILESCC(C)NC(=O)C1CCC(n2c(NC(=O)c3ccc(F)cc3F)nc3cnc(OCCN4CCCCC4)cc32)CC1
InChIInChI=1S/C30H38F2N6O3/c1-19(2)34-28(39)20-6-9-22(10-7-20)38-26-17-27(41-15-14-37-12-4-3-5-13-37)33-18-25(26)35-30(38)36-29(40)23-11-8-21(31)16-24(23)32/h8,11,16-20,22H,3-7,9-10,12-15H2,1-2H3,(H,34,39)(H,35,36,40)
InChIKeyBAHAHMULZVZZCZ-UHFFFAOYSA-N
XLogP5.08
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.67
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]benzamide?
The IUPAC name of 2,4-difluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]benzamide (CID 66728998) is 2,4-difluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]benzamide.
What is the SMILES notation for 2,4-difluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]benzamide?
The canonical SMILES for 2,4-difluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]benzamide is CC(C)NC(=O)C1CCC(n2c(NC(=O)c3ccc(F)cc3F)nc3cnc(OCCN4CCCCC4)cc32)CC1.
What is the InChIKey of 2,4-difluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]benzamide?
The InChIKey is BAHAHMULZVZZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F2N6O3/c1-19(2)34-28(39)20-6-9-22(10-7-20)38-26-17-27(41-15-14-37-12-4-3-5-13-37)33-18-25(26)35-30(38)36-29(40)23-11-8-21(31)16-24(23)32/h8,11,16-20,22H,3-7,9-10,12-15H2,1-2H3,(H,34,39)(H,35,36,40).
What are the key properties of 2,4-difluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]benzamide?
2,4-difluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]benzamide has a molecular weight of 568.67 g/mol, XLogP of 5.08, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]benzamide is sourced from PubChem (CID 66728998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).