4-fluoro-N-[1-[4-[(3S)-3-methylpiperazine-1-carbonyl]cyclohexyl]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-2-yl]benzamide

C32H42FN7O3 — CID 56651706

IUPAC4-fluoro-N-[1-[4-[(3S)-3-methylpiperazine-1-carbonyl]cyclohexyl]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-2-yl]benzamide
SMILESC[C@H]1CN(C(=O)C2CCC(n3c(NC(=O)c4ccc(F)cc4)nc4cnc(OCCN5CCCCC5)cc43)CC2)CCN1
InChIInChI=1S/C32H42FN7O3/c1-22-21-39(16-13-34-22)31(42)24-7-11-26(12-8-24)40-28-19-29(43-18-17-38-14-3-2-4-15-38)35-20-27(28)36-32(40)37-30(41)23-5-9-25(33)10-6-23/h5-6,9-10,19-20,22,24,26,34H,2-4,7-8,11-18,21H2,1H3,(H,36,37,41)/t22-,24?,26?/m0/s1
InChIKeyQEVSXYHAKWWKLW-AKOCCIFCSA-N
MW591.73 g/mol
LogP4.24
Rot. Bonds8

About 4-fluoro-N-[1-[4-[(3S)-3-methylpiperazine-1-carbonyl]cyclohexyl]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-2-yl]benzamide

4-fluoro-N-[1-[4-[(3S)-3-methylpiperazine-1-carbonyl]cyclohexyl]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-2-yl]benzamide (PubChem CID 56651706) has the molecular formula C32H42FN7O3 and a molecular weight of 591.73 g/mol. Its IUPAC name is 4-fluoro-N-[1-[4-[(3S)-3-methylpiperazine-1-carbonyl]cyclohexyl]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-2-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[1-[4-[(3S)-3-methylpiperazine-1-carbonyl]cyclohexyl]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-2-yl]benzamide
PubChem CID56651706
Molecular FormulaC32H42FN7O3
Molecular Weight591.73 g/mol
Exact Mass591.33
IUPAC Name4-fluoro-N-[1-[4-[(3S)-3-methylpiperazine-1-carbonyl]cyclohexyl]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-2-yl]benzamide
SMILESC[C@H]1CN(C(=O)C2CCC(n3c(NC(=O)c4ccc(F)cc4)nc4cnc(OCCN5CCCCC5)cc43)CC2)CCN1
InChIInChI=1S/C32H42FN7O3/c1-22-21-39(16-13-34-22)31(42)24-7-11-26(12-8-24)40-28-19-29(43-18-17-38-14-3-2-4-15-38)35-20-27(28)36-32(40)37-30(41)23-5-9-25(33)10-6-23/h5-6,9-10,19-20,22,24,26,34H,2-4,7-8,11-18,21H2,1H3,(H,36,37,41)/t22-,24?,26?/m0/s1
InChIKeyQEVSXYHAKWWKLW-AKOCCIFCSA-N
XLogP4.24
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.73
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[1-[4-[(3S)-3-methylpiperazine-1-carbonyl]cyclohexyl]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-2-yl]benzamide?
The IUPAC name of 4-fluoro-N-[1-[4-[(3S)-3-methylpiperazine-1-carbonyl]cyclohexyl]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-2-yl]benzamide (CID 56651706) is 4-fluoro-N-[1-[4-[(3S)-3-methylpiperazine-1-carbonyl]cyclohexyl]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-2-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[1-[4-[(3S)-3-methylpiperazine-1-carbonyl]cyclohexyl]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-2-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[1-[4-[(3S)-3-methylpiperazine-1-carbonyl]cyclohexyl]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-2-yl]benzamide is C[C@H]1CN(C(=O)C2CCC(n3c(NC(=O)c4ccc(F)cc4)nc4cnc(OCCN5CCCCC5)cc43)CC2)CCN1.
What is the InChIKey of 4-fluoro-N-[1-[4-[(3S)-3-methylpiperazine-1-carbonyl]cyclohexyl]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-2-yl]benzamide?
The InChIKey is QEVSXYHAKWWKLW-AKOCCIFCSA-N. The full InChI is InChI=1S/C32H42FN7O3/c1-22-21-39(16-13-34-22)31(42)24-7-11-26(12-8-24)40-28-19-29(43-18-17-38-14-3-2-4-15-38)35-20-27(28)36-32(40)37-30(41)23-5-9-25(33)10-6-23/h5-6,9-10,19-20,22,24,26,34H,2-4,7-8,11-18,21H2,1H3,(H,36,37,41)/t22-,24?,26?/m0/s1.
What are the key properties of 4-fluoro-N-[1-[4-[(3S)-3-methylpiperazine-1-carbonyl]cyclohexyl]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-2-yl]benzamide?
4-fluoro-N-[1-[4-[(3S)-3-methylpiperazine-1-carbonyl]cyclohexyl]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-2-yl]benzamide has a molecular weight of 591.73 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[1-[4-[(3S)-3-methylpiperazine-1-carbonyl]cyclohexyl]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-2-yl]benzamide is sourced from PubChem (CID 56651706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).