3,5-difluoro-N-[1-[4-(methylcarbamoyl)cyclohexyl]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-2-yl]benzamide

C28H34F2N6O3 — CID 66728705

IUPAC3,5-difluoro-N-[1-[4-(methylcarbamoyl)cyclohexyl]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-2-yl]benzamide
SMILESCNC(=O)C1CCC(n2c(NC(=O)c3cc(F)cc(F)c3)nc3cnc(OCCN4CCCCC4)cc32)CC1
InChIInChI=1S/C28H34F2N6O3/c1-31-26(37)18-5-7-22(8-6-18)36-24-16-25(39-12-11-35-9-3-2-4-10-35)32-17-23(24)33-28(36)34-27(38)19-13-20(29)15-21(30)14-19/h13-18,22H,2-12H2,1H3,(H,31,37)(H,33,34,38)
InChIKeyMTLKVVYTBBUEDS-UHFFFAOYSA-N
MW540.62 g/mol
LogP4.30
Rot. Bonds8

About 3,5-difluoro-N-[1-[4-(methylcarbamoyl)cyclohexyl]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-2-yl]benzamide

3,5-difluoro-N-[1-[4-(methylcarbamoyl)cyclohexyl]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-2-yl]benzamide (PubChem CID 66728705) has the molecular formula C28H34F2N6O3 and a molecular weight of 540.62 g/mol. Its IUPAC name is 3,5-difluoro-N-[1-[4-(methylcarbamoyl)cyclohexyl]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-2-yl]benzamide.

Molecular Properties

Compound Name3,5-difluoro-N-[1-[4-(methylcarbamoyl)cyclohexyl]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-2-yl]benzamide
PubChem CID66728705
Molecular FormulaC28H34F2N6O3
Molecular Weight540.62 g/mol
Exact Mass540.27
IUPAC Name3,5-difluoro-N-[1-[4-(methylcarbamoyl)cyclohexyl]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-2-yl]benzamide
SMILESCNC(=O)C1CCC(n2c(NC(=O)c3cc(F)cc(F)c3)nc3cnc(OCCN4CCCCC4)cc32)CC1
InChIInChI=1S/C28H34F2N6O3/c1-31-26(37)18-5-7-22(8-6-18)36-24-16-25(39-12-11-35-9-3-2-4-10-35)32-17-23(24)33-28(36)34-27(38)19-13-20(29)15-21(30)14-19/h13-18,22H,2-12H2,1H3,(H,31,37)(H,33,34,38)
InChIKeyMTLKVVYTBBUEDS-UHFFFAOYSA-N
XLogP4.30
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.62
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-N-[1-[4-(methylcarbamoyl)cyclohexyl]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-2-yl]benzamide?
The IUPAC name of 3,5-difluoro-N-[1-[4-(methylcarbamoyl)cyclohexyl]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-2-yl]benzamide (CID 66728705) is 3,5-difluoro-N-[1-[4-(methylcarbamoyl)cyclohexyl]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-2-yl]benzamide.
What is the SMILES notation for 3,5-difluoro-N-[1-[4-(methylcarbamoyl)cyclohexyl]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-2-yl]benzamide?
The canonical SMILES for 3,5-difluoro-N-[1-[4-(methylcarbamoyl)cyclohexyl]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-2-yl]benzamide is CNC(=O)C1CCC(n2c(NC(=O)c3cc(F)cc(F)c3)nc3cnc(OCCN4CCCCC4)cc32)CC1.
What is the InChIKey of 3,5-difluoro-N-[1-[4-(methylcarbamoyl)cyclohexyl]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-2-yl]benzamide?
The InChIKey is MTLKVVYTBBUEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F2N6O3/c1-31-26(37)18-5-7-22(8-6-18)36-24-16-25(39-12-11-35-9-3-2-4-10-35)32-17-23(24)33-28(36)34-27(38)19-13-20(29)15-21(30)14-19/h13-18,22H,2-12H2,1H3,(H,31,37)(H,33,34,38).
What are the key properties of 3,5-difluoro-N-[1-[4-(methylcarbamoyl)cyclohexyl]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-2-yl]benzamide?
3,5-difluoro-N-[1-[4-(methylcarbamoyl)cyclohexyl]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-2-yl]benzamide has a molecular weight of 540.62 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-N-[1-[4-(methylcarbamoyl)cyclohexyl]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-2-yl]benzamide is sourced from PubChem (CID 66728705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).