N-[(S)-[5-[4-(azetidine-1-carbonyl)-3-pyridinyl]-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-3-methyl-1,2-oxazole-4-carboxamide;N-[(S)-[5-[4-(3-chloropropylcarbamoyl)-3-pyridinyl]-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-3-methyl-1,2-oxazole-4-carboxamide

C58H63ClF2N12O6 — CID 158053718

IUPACN-[(S)-[5-[4-(azetidine-1-carbonyl)-3-pyridinyl]-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-3-methyl-1,2-oxazole-4-carboxamide;N-[(S)-[5-[4-(3-chloropropylcarbamoyl)-3-pyridinyl]-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-3-methyl-1,2-oxazole-4-carboxamide
SMILESCc1nocc1C(=O)N[C@H](c1nc2c(F)c(-c3cnccc3C(=O)N3CCC3)ccc2[nH]1)C1CCC(C)CC1.Cc1nocc1C(=O)N[C@H](c1nc2c(F)c(-c3cnccc3C(=O)NCCCCl)ccc2[nH]1)C1CCC(C)CC1
InChIInChI=1S/C29H32ClFN6O3.C29H31FN6O3/c1-16-4-6-18(7-5-16)25(36-29(39)22-15-40-37-17(22)2)27-34-23-9-8-19(24(31)26(23)35-27)21-14-32-13-10-20(21)28(38)33-12-3-11-30;1-16-4-6-18(7-5-16)25(34-28(37)22-15-39-35-17(22)2)27-32-23-9-8-19(24(30)26(23)33-27)21-14-31-11-10-20(21)29(38)36-12-3-13-36/h8-10,13-16,18,25H,3-7,11-12H2,1-2H3,(H,33,38)(H,34,35)(H,36,39);8-11,14-16,18,25H,3-7,12-13H2,1-2H3,(H,32,33)(H,34,37)/t2*16?,18?,25-/m00/s1
InChIKeyFJUATHVHAVCFIN-LVFHTGSPSA-N
MW1097.67 g/mol
LogP10.92
Rot. Bonds15

About N-[(S)-[5-[4-(azetidine-1-carbonyl)-3-pyridinyl]-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-3-methyl-1,2-oxazole-4-carboxamide;N-[(S)-[5-[4-(3-chloropropylcarbamoyl)-3-pyridinyl]-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-3-methyl-1,2-oxazole-4-carboxamide

N-[(S)-[5-[4-(azetidine-1-carbonyl)-3-pyridinyl]-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-3-methyl-1,2-oxazole-4-carboxamide;N-[(S)-[5-[4-(3-chloropropylcarbamoyl)-3-pyridinyl]-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-3-methyl-1,2-oxazole-4-carboxamide (PubChem CID 158053718) has the molecular formula C58H63ClF2N12O6 and a molecular weight of 1097.67 g/mol. Its IUPAC name is N-[(S)-[5-[4-(azetidine-1-carbonyl)-3-pyridinyl]-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-3-methyl-1,2-oxazole-4-carboxamide;N-[(S)-[5-[4-(3-chloropropylcarbamoyl)-3-pyridinyl]-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-3-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(S)-[5-[4-(azetidine-1-carbonyl)-3-pyridinyl]-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-3-methyl-1,2-oxazole-4-carboxamide;N-[(S)-[5-[4-(3-chloropropylcarbamoyl)-3-pyridinyl]-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-3-methyl-1,2-oxazole-4-carboxamide
PubChem CID158053718
Molecular FormulaC58H63ClF2N12O6
Molecular Weight1097.67 g/mol
Exact Mass1096.47
IUPAC NameN-[(S)-[5-[4-(azetidine-1-carbonyl)-3-pyridinyl]-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-3-methyl-1,2-oxazole-4-carboxamide;N-[(S)-[5-[4-(3-chloropropylcarbamoyl)-3-pyridinyl]-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-3-methyl-1,2-oxazole-4-carboxamide
SMILESCc1nocc1C(=O)N[C@H](c1nc2c(F)c(-c3cnccc3C(=O)N3CCC3)ccc2[nH]1)C1CCC(C)CC1.Cc1nocc1C(=O)N[C@H](c1nc2c(F)c(-c3cnccc3C(=O)NCCCCl)ccc2[nH]1)C1CCC(C)CC1
InChIInChI=1S/C29H32ClFN6O3.C29H31FN6O3/c1-16-4-6-18(7-5-16)25(36-29(39)22-15-40-37-17(22)2)27-34-23-9-8-19(24(31)26(23)35-27)21-14-32-13-10-20(21)28(38)33-12-3-11-30;1-16-4-6-18(7-5-16)25(34-28(37)22-15-39-35-17(22)2)27-32-23-9-8-19(24(30)26(23)33-27)21-14-31-11-10-20(21)29(38)36-12-3-13-36/h8-10,13-16,18,25H,3-7,11-12H2,1-2H3,(H,33,38)(H,34,35)(H,36,39);8-11,14-16,18,25H,3-7,12-13H2,1-2H3,(H,32,33)(H,34,37)/t2*16?,18?,25-/m00/s1
InChIKeyFJUATHVHAVCFIN-LVFHTGSPSA-N
XLogP10.92
TPSA242.81 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001097.67
LogP ≤ 510.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-[5-[4-(azetidine-1-carbonyl)-3-pyridinyl]-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-3-methyl-1,2-oxazole-4-carboxamide;N-[(S)-[5-[4-(3-chloropropylcarbamoyl)-3-pyridinyl]-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-3-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[(S)-[5-[4-(azetidine-1-carbonyl)-3-pyridinyl]-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-3-methyl-1,2-oxazole-4-carboxamide;N-[(S)-[5-[4-(3-chloropropylcarbamoyl)-3-pyridinyl]-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-3-methyl-1,2-oxazole-4-carboxamide (CID 158053718) is N-[(S)-[5-[4-(azetidine-1-carbonyl)-3-pyridinyl]-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-3-methyl-1,2-oxazole-4-carboxamide;N-[(S)-[5-[4-(3-chloropropylcarbamoyl)-3-pyridinyl]-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-3-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[(S)-[5-[4-(azetidine-1-carbonyl)-3-pyridinyl]-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-3-methyl-1,2-oxazole-4-carboxamide;N-[(S)-[5-[4-(3-chloropropylcarbamoyl)-3-pyridinyl]-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-3-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[(S)-[5-[4-(azetidine-1-carbonyl)-3-pyridinyl]-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-3-methyl-1,2-oxazole-4-carboxamide;N-[(S)-[5-[4-(3-chloropropylcarbamoyl)-3-pyridinyl]-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-3-methyl-1,2-oxazole-4-carboxamide is Cc1nocc1C(=O)N[C@H](c1nc2c(F)c(-c3cnccc3C(=O)N3CCC3)ccc2[nH]1)C1CCC(C)CC1.Cc1nocc1C(=O)N[C@H](c1nc2c(F)c(-c3cnccc3C(=O)NCCCCl)ccc2[nH]1)C1CCC(C)CC1.
What is the InChIKey of N-[(S)-[5-[4-(azetidine-1-carbonyl)-3-pyridinyl]-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-3-methyl-1,2-oxazole-4-carboxamide;N-[(S)-[5-[4-(3-chloropropylcarbamoyl)-3-pyridinyl]-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-3-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is FJUATHVHAVCFIN-LVFHTGSPSA-N. The full InChI is InChI=1S/C29H32ClFN6O3.C29H31FN6O3/c1-16-4-6-18(7-5-16)25(36-29(39)22-15-40-37-17(22)2)27-34-23-9-8-19(24(31)26(23)35-27)21-14-32-13-10-20(21)28(38)33-12-3-11-30;1-16-4-6-18(7-5-16)25(34-28(37)22-15-39-35-17(22)2)27-32-23-9-8-19(24(30)26(23)33-27)21-14-31-11-10-20(21)29(38)36-12-3-13-36/h8-10,13-16,18,25H,3-7,11-12H2,1-2H3,(H,33,38)(H,34,35)(H,36,39);8-11,14-16,18,25H,3-7,12-13H2,1-2H3,(H,32,33)(H,34,37)/t2*16?,18?,25-/m00/s1.
What are the key properties of N-[(S)-[5-[4-(azetidine-1-carbonyl)-3-pyridinyl]-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-3-methyl-1,2-oxazole-4-carboxamide;N-[(S)-[5-[4-(3-chloropropylcarbamoyl)-3-pyridinyl]-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-3-methyl-1,2-oxazole-4-carboxamide?
N-[(S)-[5-[4-(azetidine-1-carbonyl)-3-pyridinyl]-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-3-methyl-1,2-oxazole-4-carboxamide;N-[(S)-[5-[4-(3-chloropropylcarbamoyl)-3-pyridinyl]-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-3-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 1097.67 g/mol, XLogP of 10.92, 15 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[5-[4-(azetidine-1-carbonyl)-3-pyridinyl]-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-3-methyl-1,2-oxazole-4-carboxamide;N-[(S)-[5-[4-(3-chloropropylcarbamoyl)-3-pyridinyl]-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-3-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 158053718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).