N-[(2S)-1-(cyanomethylamino)-3-[6-(2-methyl-4-pyridinyl)-1,3-benzoxazol-2-yl]-1-oxopropan-2-yl]-1-cyclopropyl-3-(1-methylcyclopropyl)pyrazole-5-carboxamide

C29H29N7O3 — CID 170452496

IUPACN-[(2S)-1-(cyanomethylamino)-3-[6-(2-methyl-4-pyridinyl)-1,3-benzoxazol-2-yl]-1-oxopropan-2-yl]-1-cyclopropyl-3-(1-methylcyclopropyl)pyrazole-5-carboxamide
SMILESCc1cc(-c2ccc3nc(C[C@H](NC(=O)c4cc(C5(C)CC5)nn4C4CC4)C(=O)NCC#N)oc3c2)ccn1
InChIInChI=1S/C29H29N7O3/c1-17-13-19(7-11-31-17)18-3-6-21-24(14-18)39-26(33-21)15-22(27(37)32-12-10-30)34-28(38)23-16-25(29(2)8-9-29)35-36(23)20-4-5-20/h3,6-7,11,13-14,16,20,22H,4-5,8-9,12,15H2,1-2H3,(H,32,37)(H,34,38)/t22-/m0/s1
InChIKeyUWBXQJJSRLDSLG-QFIPXVFZSA-N
MW523.60 g/mol
LogP3.76
Rot. Bonds9

About N-[(2S)-1-(cyanomethylamino)-3-[6-(2-methyl-4-pyridinyl)-1,3-benzoxazol-2-yl]-1-oxopropan-2-yl]-1-cyclopropyl-3-(1-methylcyclopropyl)pyrazole-5-carboxamide

N-[(2S)-1-(cyanomethylamino)-3-[6-(2-methyl-4-pyridinyl)-1,3-benzoxazol-2-yl]-1-oxopropan-2-yl]-1-cyclopropyl-3-(1-methylcyclopropyl)pyrazole-5-carboxamide (PubChem CID 170452496) has the molecular formula C29H29N7O3 and a molecular weight of 523.60 g/mol. Its IUPAC name is N-[(2S)-1-(cyanomethylamino)-3-[6-(2-methyl-4-pyridinyl)-1,3-benzoxazol-2-yl]-1-oxopropan-2-yl]-1-cyclopropyl-3-(1-methylcyclopropyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(cyanomethylamino)-3-[6-(2-methyl-4-pyridinyl)-1,3-benzoxazol-2-yl]-1-oxopropan-2-yl]-1-cyclopropyl-3-(1-methylcyclopropyl)pyrazole-5-carboxamide
PubChem CID170452496
Molecular FormulaC29H29N7O3
Molecular Weight523.60 g/mol
Exact Mass523.23
IUPAC NameN-[(2S)-1-(cyanomethylamino)-3-[6-(2-methyl-4-pyridinyl)-1,3-benzoxazol-2-yl]-1-oxopropan-2-yl]-1-cyclopropyl-3-(1-methylcyclopropyl)pyrazole-5-carboxamide
SMILESCc1cc(-c2ccc3nc(C[C@H](NC(=O)c4cc(C5(C)CC5)nn4C4CC4)C(=O)NCC#N)oc3c2)ccn1
InChIInChI=1S/C29H29N7O3/c1-17-13-19(7-11-31-17)18-3-6-21-24(14-18)39-26(33-21)15-22(27(37)32-12-10-30)34-28(38)23-16-25(29(2)8-9-29)35-36(23)20-4-5-20/h3,6-7,11,13-14,16,20,22H,4-5,8-9,12,15H2,1-2H3,(H,32,37)(H,34,38)/t22-/m0/s1
InChIKeyUWBXQJJSRLDSLG-QFIPXVFZSA-N
XLogP3.76
TPSA138.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.60
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(cyanomethylamino)-3-[6-(2-methyl-4-pyridinyl)-1,3-benzoxazol-2-yl]-1-oxopropan-2-yl]-1-cyclopropyl-3-(1-methylcyclopropyl)pyrazole-5-carboxamide?
The IUPAC name of N-[(2S)-1-(cyanomethylamino)-3-[6-(2-methyl-4-pyridinyl)-1,3-benzoxazol-2-yl]-1-oxopropan-2-yl]-1-cyclopropyl-3-(1-methylcyclopropyl)pyrazole-5-carboxamide (CID 170452496) is N-[(2S)-1-(cyanomethylamino)-3-[6-(2-methyl-4-pyridinyl)-1,3-benzoxazol-2-yl]-1-oxopropan-2-yl]-1-cyclopropyl-3-(1-methylcyclopropyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-1-(cyanomethylamino)-3-[6-(2-methyl-4-pyridinyl)-1,3-benzoxazol-2-yl]-1-oxopropan-2-yl]-1-cyclopropyl-3-(1-methylcyclopropyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[(2S)-1-(cyanomethylamino)-3-[6-(2-methyl-4-pyridinyl)-1,3-benzoxazol-2-yl]-1-oxopropan-2-yl]-1-cyclopropyl-3-(1-methylcyclopropyl)pyrazole-5-carboxamide is Cc1cc(-c2ccc3nc(C[C@H](NC(=O)c4cc(C5(C)CC5)nn4C4CC4)C(=O)NCC#N)oc3c2)ccn1.
What is the InChIKey of N-[(2S)-1-(cyanomethylamino)-3-[6-(2-methyl-4-pyridinyl)-1,3-benzoxazol-2-yl]-1-oxopropan-2-yl]-1-cyclopropyl-3-(1-methylcyclopropyl)pyrazole-5-carboxamide?
The InChIKey is UWBXQJJSRLDSLG-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H29N7O3/c1-17-13-19(7-11-31-17)18-3-6-21-24(14-18)39-26(33-21)15-22(27(37)32-12-10-30)34-28(38)23-16-25(29(2)8-9-29)35-36(23)20-4-5-20/h3,6-7,11,13-14,16,20,22H,4-5,8-9,12,15H2,1-2H3,(H,32,37)(H,34,38)/t22-/m0/s1.
What are the key properties of N-[(2S)-1-(cyanomethylamino)-3-[6-(2-methyl-4-pyridinyl)-1,3-benzoxazol-2-yl]-1-oxopropan-2-yl]-1-cyclopropyl-3-(1-methylcyclopropyl)pyrazole-5-carboxamide?
N-[(2S)-1-(cyanomethylamino)-3-[6-(2-methyl-4-pyridinyl)-1,3-benzoxazol-2-yl]-1-oxopropan-2-yl]-1-cyclopropyl-3-(1-methylcyclopropyl)pyrazole-5-carboxamide has a molecular weight of 523.60 g/mol, XLogP of 3.76, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(cyanomethylamino)-3-[6-(2-methyl-4-pyridinyl)-1,3-benzoxazol-2-yl]-1-oxopropan-2-yl]-1-cyclopropyl-3-(1-methylcyclopropyl)pyrazole-5-carboxamide is sourced from PubChem (CID 170452496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).