1-methyl-N-[(2-methylpropan-2-yl)oxy]-4-[[(1R,2R)-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexanecarbonyl]amino]pyrazole-5-carboxamide

C27H34N6O4 — CID 155559364

IUPAC1-methyl-N-[(2-methylpropan-2-yl)oxy]-4-[[(1R,2R)-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexanecarbonyl]amino]pyrazole-5-carboxamide
SMILESCc1cc(-c2ccc(C(=O)[C@@H]3CCCC[C@H]3C(=O)Nc3cnn(C)c3C(=O)NOC(C)(C)C)cc2)n[nH]1
InChIInChI=1S/C27H34N6O4/c1-16-14-21(31-30-16)17-10-12-18(13-11-17)24(34)19-8-6-7-9-20(19)25(35)29-22-15-28-33(5)23(22)26(36)32-37-27(2,3)4/h10-15,19-20H,6-9H2,1-5H3,(H,29,35)(H,30,31)(H,32,36)/t19-,20-/m1/s1
InChIKeyBMQWIMXUMVEYAP-WOJBJXKFSA-N
MW506.61 g/mol
LogP4.21
Rot. Bonds7

About 1-methyl-N-[(2-methylpropan-2-yl)oxy]-4-[[(1R,2R)-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexanecarbonyl]amino]pyrazole-5-carboxamide

1-methyl-N-[(2-methylpropan-2-yl)oxy]-4-[[(1R,2R)-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexanecarbonyl]amino]pyrazole-5-carboxamide (PubChem CID 155559364) has the molecular formula C27H34N6O4 and a molecular weight of 506.61 g/mol. Its IUPAC name is 1-methyl-N-[(2-methylpropan-2-yl)oxy]-4-[[(1R,2R)-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexanecarbonyl]amino]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[(2-methylpropan-2-yl)oxy]-4-[[(1R,2R)-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexanecarbonyl]amino]pyrazole-5-carboxamide
PubChem CID155559364
Molecular FormulaC27H34N6O4
Molecular Weight506.61 g/mol
Exact Mass506.26
IUPAC Name1-methyl-N-[(2-methylpropan-2-yl)oxy]-4-[[(1R,2R)-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexanecarbonyl]amino]pyrazole-5-carboxamide
SMILESCc1cc(-c2ccc(C(=O)[C@@H]3CCCC[C@H]3C(=O)Nc3cnn(C)c3C(=O)NOC(C)(C)C)cc2)n[nH]1
InChIInChI=1S/C27H34N6O4/c1-16-14-21(31-30-16)17-10-12-18(13-11-17)24(34)19-8-6-7-9-20(19)25(35)29-22-15-28-33(5)23(22)26(36)32-37-27(2,3)4/h10-15,19-20H,6-9H2,1-5H3,(H,29,35)(H,30,31)(H,32,36)/t19-,20-/m1/s1
InChIKeyBMQWIMXUMVEYAP-WOJBJXKFSA-N
XLogP4.21
TPSA131.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.61
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 1-methyl-N-[(2-methylpropan-2-yl)oxy]-4-[[(1R,2R)-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexanecarbonyl]amino]pyrazole-5-carboxamide?
The IUPAC name of 1-methyl-N-[(2-methylpropan-2-yl)oxy]-4-[[(1R,2R)-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexanecarbonyl]amino]pyrazole-5-carboxamide (CID 155559364) is 1-methyl-N-[(2-methylpropan-2-yl)oxy]-4-[[(1R,2R)-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexanecarbonyl]amino]pyrazole-5-carboxamide.
What is the SMILES notation for 1-methyl-N-[(2-methylpropan-2-yl)oxy]-4-[[(1R,2R)-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexanecarbonyl]amino]pyrazole-5-carboxamide?
The canonical SMILES for 1-methyl-N-[(2-methylpropan-2-yl)oxy]-4-[[(1R,2R)-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexanecarbonyl]amino]pyrazole-5-carboxamide is Cc1cc(-c2ccc(C(=O)[C@@H]3CCCC[C@H]3C(=O)Nc3cnn(C)c3C(=O)NOC(C)(C)C)cc2)n[nH]1.
What is the InChIKey of 1-methyl-N-[(2-methylpropan-2-yl)oxy]-4-[[(1R,2R)-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexanecarbonyl]amino]pyrazole-5-carboxamide?
The InChIKey is BMQWIMXUMVEYAP-WOJBJXKFSA-N. The full InChI is InChI=1S/C27H34N6O4/c1-16-14-21(31-30-16)17-10-12-18(13-11-17)24(34)19-8-6-7-9-20(19)25(35)29-22-15-28-33(5)23(22)26(36)32-37-27(2,3)4/h10-15,19-20H,6-9H2,1-5H3,(H,29,35)(H,30,31)(H,32,36)/t19-,20-/m1/s1.
What are the key properties of 1-methyl-N-[(2-methylpropan-2-yl)oxy]-4-[[(1R,2R)-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexanecarbonyl]amino]pyrazole-5-carboxamide?
1-methyl-N-[(2-methylpropan-2-yl)oxy]-4-[[(1R,2R)-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexanecarbonyl]amino]pyrazole-5-carboxamide has a molecular weight of 506.61 g/mol, XLogP of 4.21, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[(2-methylpropan-2-yl)oxy]-4-[[(1R,2R)-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexanecarbonyl]amino]pyrazole-5-carboxamide is sourced from PubChem (CID 155559364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).