3-[(4-cyanoanilino)carbamoyl]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-5-carboxamide

C40H45N7O5 — CID 58646690

IUPAC3-[(4-cyanoanilino)carbamoyl]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-5-carboxamide
SMILESN#Cc1ccc(NNC(=O)c2cc(C(=O)N[C@H]3CCCC[C@@H]3OCc3ccccc3)n(CC(=O)N[C@H]3CCCC[C@@H]3OCc3ccccc3)n2)cc1
InChIInChI=1S/C40H45N7O5/c41-24-28-19-21-31(22-20-28)44-45-39(49)34-23-35(40(50)43-33-16-8-10-18-37(33)52-27-30-13-5-2-6-14-30)47(46-34)25-38(48)42-32-15-7-9-17-36(32)51-26-29-11-3-1-4-12-29/h1-6,11-14,19-23,32-33,36-37,44H,7-10,15-18,25-27H2,(H,42,48)(H,43,50)(H,45,49)/t32-,33-,36-,37-/m0/s1
InChIKeyGCWLLBVJDNYJLT-SEXBWERRSA-N
MW703.84 g/mol
LogP5.41
Rot. Bonds14

About 3-[(4-cyanoanilino)carbamoyl]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-5-carboxamide

3-[(4-cyanoanilino)carbamoyl]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-5-carboxamide (PubChem CID 58646690) has the molecular formula C40H45N7O5 and a molecular weight of 703.84 g/mol. Its IUPAC name is 3-[(4-cyanoanilino)carbamoyl]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[(4-cyanoanilino)carbamoyl]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-5-carboxamide
PubChem CID58646690
Molecular FormulaC40H45N7O5
Molecular Weight703.84 g/mol
Exact Mass703.35
IUPAC Name3-[(4-cyanoanilino)carbamoyl]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-5-carboxamide
SMILESN#Cc1ccc(NNC(=O)c2cc(C(=O)N[C@H]3CCCC[C@@H]3OCc3ccccc3)n(CC(=O)N[C@H]3CCCC[C@@H]3OCc3ccccc3)n2)cc1
InChIInChI=1S/C40H45N7O5/c41-24-28-19-21-31(22-20-28)44-45-39(49)34-23-35(40(50)43-33-16-8-10-18-37(33)52-27-30-13-5-2-6-14-30)47(46-34)25-38(48)42-32-15-7-9-17-36(32)51-26-29-11-3-1-4-12-29/h1-6,11-14,19-23,32-33,36-37,44H,7-10,15-18,25-27H2,(H,42,48)(H,43,50)(H,45,49)/t32-,33-,36-,37-/m0/s1
InChIKeyGCWLLBVJDNYJLT-SEXBWERRSA-N
XLogP5.41
TPSA159.40 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.84
LogP ≤ 55.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyanoanilino)carbamoyl]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-5-carboxamide?
The IUPAC name of 3-[(4-cyanoanilino)carbamoyl]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-5-carboxamide (CID 58646690) is 3-[(4-cyanoanilino)carbamoyl]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-5-carboxamide.
What is the SMILES notation for 3-[(4-cyanoanilino)carbamoyl]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-5-carboxamide?
The canonical SMILES for 3-[(4-cyanoanilino)carbamoyl]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-5-carboxamide is N#Cc1ccc(NNC(=O)c2cc(C(=O)N[C@H]3CCCC[C@@H]3OCc3ccccc3)n(CC(=O)N[C@H]3CCCC[C@@H]3OCc3ccccc3)n2)cc1.
What is the InChIKey of 3-[(4-cyanoanilino)carbamoyl]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-5-carboxamide?
The InChIKey is GCWLLBVJDNYJLT-SEXBWERRSA-N. The full InChI is InChI=1S/C40H45N7O5/c41-24-28-19-21-31(22-20-28)44-45-39(49)34-23-35(40(50)43-33-16-8-10-18-37(33)52-27-30-13-5-2-6-14-30)47(46-34)25-38(48)42-32-15-7-9-17-36(32)51-26-29-11-3-1-4-12-29/h1-6,11-14,19-23,32-33,36-37,44H,7-10,15-18,25-27H2,(H,42,48)(H,43,50)(H,45,49)/t32-,33-,36-,37-/m0/s1.
What are the key properties of 3-[(4-cyanoanilino)carbamoyl]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-5-carboxamide?
3-[(4-cyanoanilino)carbamoyl]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-5-carboxamide has a molecular weight of 703.84 g/mol, XLogP of 5.41, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyanoanilino)carbamoyl]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-5-carboxamide is sourced from PubChem (CID 58646690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).