4-fluoro-N-[6-[[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide

C32H42FN5O3 — CID 56654813

IUPAC4-fluoro-N-[6-[[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide
SMILESCC(C)NC(=O)C1CCC(n2c(NC(=O)c3ccc(F)cc3)nc3ccc(CN4CCC[C@H]4C(C)(C)O)cc32)CC1
InChIInChI=1S/C32H42FN5O3/c1-20(2)34-29(39)23-10-14-25(15-11-23)38-27-18-21(19-37-17-5-6-28(37)32(3,4)41)7-16-26(27)35-31(38)36-30(40)22-8-12-24(33)13-9-22/h7-9,12-13,16,18,20,23,25,28,41H,5-6,10-11,14-15,17,19H2,1-4H3,(H,34,39)(H,35,36,40)/t23?,25?,28-/m0/s1
InChIKeyKLTKUTYLBJJTIK-SYHYUZRHSA-N
MW563.72 g/mol
LogP5.42
Rot. Bonds8

About 4-fluoro-N-[6-[[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide

4-fluoro-N-[6-[[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide (PubChem CID 56654813) has the molecular formula C32H42FN5O3 and a molecular weight of 563.72 g/mol. Its IUPAC name is 4-fluoro-N-[6-[[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[6-[[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide
PubChem CID56654813
Molecular FormulaC32H42FN5O3
Molecular Weight563.72 g/mol
Exact Mass563.33
IUPAC Name4-fluoro-N-[6-[[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide
SMILESCC(C)NC(=O)C1CCC(n2c(NC(=O)c3ccc(F)cc3)nc3ccc(CN4CCC[C@H]4C(C)(C)O)cc32)CC1
InChIInChI=1S/C32H42FN5O3/c1-20(2)34-29(39)23-10-14-25(15-11-23)38-27-18-21(19-37-17-5-6-28(37)32(3,4)41)7-16-26(27)35-31(38)36-30(40)22-8-12-24(33)13-9-22/h7-9,12-13,16,18,20,23,25,28,41H,5-6,10-11,14-15,17,19H2,1-4H3,(H,34,39)(H,35,36,40)/t23?,25?,28-/m0/s1
InChIKeyKLTKUTYLBJJTIK-SYHYUZRHSA-N
XLogP5.42
TPSA99.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.72
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[6-[[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide?
The IUPAC name of 4-fluoro-N-[6-[[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide (CID 56654813) is 4-fluoro-N-[6-[[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[6-[[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[6-[[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide is CC(C)NC(=O)C1CCC(n2c(NC(=O)c3ccc(F)cc3)nc3ccc(CN4CCC[C@H]4C(C)(C)O)cc32)CC1.
What is the InChIKey of 4-fluoro-N-[6-[[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide?
The InChIKey is KLTKUTYLBJJTIK-SYHYUZRHSA-N. The full InChI is InChI=1S/C32H42FN5O3/c1-20(2)34-29(39)23-10-14-25(15-11-23)38-27-18-21(19-37-17-5-6-28(37)32(3,4)41)7-16-26(27)35-31(38)36-30(40)22-8-12-24(33)13-9-22/h7-9,12-13,16,18,20,23,25,28,41H,5-6,10-11,14-15,17,19H2,1-4H3,(H,34,39)(H,35,36,40)/t23?,25?,28-/m0/s1.
What are the key properties of 4-fluoro-N-[6-[[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide?
4-fluoro-N-[6-[[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide has a molecular weight of 563.72 g/mol, XLogP of 5.42, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[6-[[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide is sourced from PubChem (CID 56654813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).