tert-butyl 2-[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]piperidine-1-carboxylate

C31H43FN6O3 — CID 142620641

IUPACtert-butyl 2-[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]piperidine-1-carboxylate
SMILESCCn1nccc1C(=O)N[C@H](c1nc2c(F)c(C3CCCCN3C(=O)OC(C)(C)C)ccc2[nH]1)C1CCC(C)CC1
InChIInChI=1S/C31H43FN6O3/c1-6-38-24(16-17-33-38)29(39)36-26(20-12-10-19(2)11-13-20)28-34-22-15-14-21(25(32)27(22)35-28)23-9-7-8-18-37(23)30(40)41-31(3,4)5/h14-17,19-20,23,26H,6-13,18H2,1-5H3,(H,34,35)(H,36,39)/t19?,20?,23?,26-/m0/s1
InChIKeyAINAGBQZYHJYES-KNAKMTAVSA-N
MW566.72 g/mol
LogP6.68
Rot. Bonds6

About tert-butyl 2-[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]piperidine-1-carboxylate

tert-butyl 2-[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]piperidine-1-carboxylate (PubChem CID 142620641) has the molecular formula C31H43FN6O3 and a molecular weight of 566.72 g/mol. Its IUPAC name is tert-butyl 2-[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]piperidine-1-carboxylate
PubChem CID142620641
Molecular FormulaC31H43FN6O3
Molecular Weight566.72 g/mol
Exact Mass566.34
IUPAC Nametert-butyl 2-[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]piperidine-1-carboxylate
SMILESCCn1nccc1C(=O)N[C@H](c1nc2c(F)c(C3CCCCN3C(=O)OC(C)(C)C)ccc2[nH]1)C1CCC(C)CC1
InChIInChI=1S/C31H43FN6O3/c1-6-38-24(16-17-33-38)29(39)36-26(20-12-10-19(2)11-13-20)28-34-22-15-14-21(25(32)27(22)35-28)23-9-7-8-18-37(23)30(40)41-31(3,4)5/h14-17,19-20,23,26H,6-13,18H2,1-5H3,(H,34,35)(H,36,39)/t19?,20?,23?,26-/m0/s1
InChIKeyAINAGBQZYHJYES-KNAKMTAVSA-N
XLogP6.68
TPSA105.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.72
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]piperidine-1-carboxylate (CID 142620641) is tert-butyl 2-[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]piperidine-1-carboxylate is CCn1nccc1C(=O)N[C@H](c1nc2c(F)c(C3CCCCN3C(=O)OC(C)(C)C)ccc2[nH]1)C1CCC(C)CC1.
What is the InChIKey of tert-butyl 2-[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]piperidine-1-carboxylate?
The InChIKey is AINAGBQZYHJYES-KNAKMTAVSA-N. The full InChI is InChI=1S/C31H43FN6O3/c1-6-38-24(16-17-33-38)29(39)36-26(20-12-10-19(2)11-13-20)28-34-22-15-14-21(25(32)27(22)35-28)23-9-7-8-18-37(23)30(40)41-31(3,4)5/h14-17,19-20,23,26H,6-13,18H2,1-5H3,(H,34,35)(H,36,39)/t19?,20?,23?,26-/m0/s1.
What are the key properties of tert-butyl 2-[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]piperidine-1-carboxylate?
tert-butyl 2-[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]piperidine-1-carboxylate has a molecular weight of 566.72 g/mol, XLogP of 6.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 142620641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).