N-[(S)-[5-(1-acetamidoethyl)-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide

C25H33FN6O2 — CID 142620638

IUPACN-[(S)-[5-(1-acetamidoethyl)-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)N[C@H](c1nc2c(F)c(C(C)NC(C)=O)ccc2[nH]1)C1CCC(C)CC1
InChIInChI=1S/C25H33FN6O2/c1-5-32-20(12-13-27-32)25(34)31-22(17-8-6-14(2)7-9-17)24-29-19-11-10-18(15(3)28-16(4)33)21(26)23(19)30-24/h10-15,17,22H,5-9H2,1-4H3,(H,28,33)(H,29,30)(H,31,34)/t14?,15?,17?,22-/m0/s1
InChIKeyPDFYMBXXYJBJLO-OYNJSTQKSA-N
MW468.58 g/mol
LogP4.41
Rot. Bonds7

About N-[(S)-[5-(1-acetamidoethyl)-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide

N-[(S)-[5-(1-acetamidoethyl)-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide (PubChem CID 142620638) has the molecular formula C25H33FN6O2 and a molecular weight of 468.58 g/mol. Its IUPAC name is N-[(S)-[5-(1-acetamidoethyl)-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(S)-[5-(1-acetamidoethyl)-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide
PubChem CID142620638
Molecular FormulaC25H33FN6O2
Molecular Weight468.58 g/mol
Exact Mass468.26
IUPAC NameN-[(S)-[5-(1-acetamidoethyl)-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)N[C@H](c1nc2c(F)c(C(C)NC(C)=O)ccc2[nH]1)C1CCC(C)CC1
InChIInChI=1S/C25H33FN6O2/c1-5-32-20(12-13-27-32)25(34)31-22(17-8-6-14(2)7-9-17)24-29-19-11-10-18(15(3)28-16(4)33)21(26)23(19)30-24/h10-15,17,22H,5-9H2,1-4H3,(H,28,33)(H,29,30)(H,31,34)/t14?,15?,17?,22-/m0/s1
InChIKeyPDFYMBXXYJBJLO-OYNJSTQKSA-N
XLogP4.41
TPSA104.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-[5-(1-acetamidoethyl)-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide?
The IUPAC name of N-[(S)-[5-(1-acetamidoethyl)-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide (CID 142620638) is N-[(S)-[5-(1-acetamidoethyl)-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(S)-[5-(1-acetamidoethyl)-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide?
The canonical SMILES for N-[(S)-[5-(1-acetamidoethyl)-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide is CCn1nccc1C(=O)N[C@H](c1nc2c(F)c(C(C)NC(C)=O)ccc2[nH]1)C1CCC(C)CC1.
What is the InChIKey of N-[(S)-[5-(1-acetamidoethyl)-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide?
The InChIKey is PDFYMBXXYJBJLO-OYNJSTQKSA-N. The full InChI is InChI=1S/C25H33FN6O2/c1-5-32-20(12-13-27-32)25(34)31-22(17-8-6-14(2)7-9-17)24-29-19-11-10-18(15(3)28-16(4)33)21(26)23(19)30-24/h10-15,17,22H,5-9H2,1-4H3,(H,28,33)(H,29,30)(H,31,34)/t14?,15?,17?,22-/m0/s1.
What are the key properties of N-[(S)-[5-(1-acetamidoethyl)-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide?
N-[(S)-[5-(1-acetamidoethyl)-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide has a molecular weight of 468.58 g/mol, XLogP of 4.41, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[5-(1-acetamidoethyl)-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 142620638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).