N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-[6-[6-(ethylamino)-3-pyridinyl]-1,3-benzoxazol-2-yl]-1-oxopropan-2-yl]-1-cyclopropyl-3-(1-methylcyclopropyl)pyrazole-5-carboxamide

C32H34N8O3 — CID 170452503

IUPACN-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-[6-[6-(ethylamino)-3-pyridinyl]-1,3-benzoxazol-2-yl]-1-oxopropan-2-yl]-1-cyclopropyl-3-(1-methylcyclopropyl)pyrazole-5-carboxamide
SMILESCCNc1ccc(-c2ccc3nc(C[C@H](NC(=O)c4cc(C5(C)CC5)nn4C4CC4)C(=O)NC4(C#N)CC4)oc3c2)cn1
InChIInChI=1S/C32H34N8O3/c1-3-34-27-9-5-20(17-35-27)19-4-8-22-25(14-19)43-28(36-22)15-23(29(41)38-32(18-33)12-13-32)37-30(42)24-16-26(31(2)10-11-31)39-40(24)21-6-7-21/h4-5,8-9,14,16-17,21,23H,3,6-7,10-13,15H2,1-2H3,(H,34,35)(H,37,42)(H,38,41)/t23-/m0/s1
InChIKeyYZXCORQYKKLULI-QHCPKHFHSA-N
MW578.68 g/mol
LogP4.42
Rot. Bonds11

About N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-[6-[6-(ethylamino)-3-pyridinyl]-1,3-benzoxazol-2-yl]-1-oxopropan-2-yl]-1-cyclopropyl-3-(1-methylcyclopropyl)pyrazole-5-carboxamide

N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-[6-[6-(ethylamino)-3-pyridinyl]-1,3-benzoxazol-2-yl]-1-oxopropan-2-yl]-1-cyclopropyl-3-(1-methylcyclopropyl)pyrazole-5-carboxamide (PubChem CID 170452503) has the molecular formula C32H34N8O3 and a molecular weight of 578.68 g/mol. Its IUPAC name is N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-[6-[6-(ethylamino)-3-pyridinyl]-1,3-benzoxazol-2-yl]-1-oxopropan-2-yl]-1-cyclopropyl-3-(1-methylcyclopropyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-[6-[6-(ethylamino)-3-pyridinyl]-1,3-benzoxazol-2-yl]-1-oxopropan-2-yl]-1-cyclopropyl-3-(1-methylcyclopropyl)pyrazole-5-carboxamide
PubChem CID170452503
Molecular FormulaC32H34N8O3
Molecular Weight578.68 g/mol
Exact Mass578.28
IUPAC NameN-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-[6-[6-(ethylamino)-3-pyridinyl]-1,3-benzoxazol-2-yl]-1-oxopropan-2-yl]-1-cyclopropyl-3-(1-methylcyclopropyl)pyrazole-5-carboxamide
SMILESCCNc1ccc(-c2ccc3nc(C[C@H](NC(=O)c4cc(C5(C)CC5)nn4C4CC4)C(=O)NC4(C#N)CC4)oc3c2)cn1
InChIInChI=1S/C32H34N8O3/c1-3-34-27-9-5-20(17-35-27)19-4-8-22-25(14-19)43-28(36-22)15-23(29(41)38-32(18-33)12-13-32)37-30(42)24-16-26(31(2)10-11-31)39-40(24)21-6-7-21/h4-5,8-9,14,16-17,21,23H,3,6-7,10-13,15H2,1-2H3,(H,34,35)(H,37,42)(H,38,41)/t23-/m0/s1
InChIKeyYZXCORQYKKLULI-QHCPKHFHSA-N
XLogP4.42
TPSA150.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.68
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-[6-[6-(ethylamino)-3-pyridinyl]-1,3-benzoxazol-2-yl]-1-oxopropan-2-yl]-1-cyclopropyl-3-(1-methylcyclopropyl)pyrazole-5-carboxamide with MolForge

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Related Compounds

2-Pyridinamine, 3-(2-benzoxazolyl)-5-[3-methyl-1-(1-methyl-4-piperidinyl)-1H-pyrazol-4-yl]-
CID 42599603
N-[2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-5-yl]acetamide
CID 44256275
N-[4-(1,3-benzoxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide
CID 53311694
1-[3-(2-methyl-1,3-benzoxazol-6-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea
CID 92044903
1-[4-[4-[6-Amino-5-(1,3-benzoxazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone;hydrochloride
CID 49798482
1-[2-[2-Amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-6-yl]ethanone
CID 70696383
1-[2-[2-Amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-6-yl]ethanol
CID 70696384
3-[6-(4-Methoxyphenyl)-1,3-benzoxazol-2-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
CID 60142431
3-tert-butyl-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-[6-[1-(2,2-difluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzoxazol-2-yl]-1-oxopropan-2-yl]-1-cyclopropylpyrazole-5-carboxamide
CID 170452492
N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-[6-[1-(2,2-difluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzoxazol-2-yl]-1-oxopropan-2-yl]-1-cyclopropyl-3-(1-methylcyclopropyl)pyrazole-5-carboxamide
CID 170452500
N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-[6-[2-(difluoromethyl)-4-pyridinyl]-1,3-benzoxazol-2-yl]-1-oxopropan-2-yl]-1-cyclopropyl-3-(1-methylcyclopropyl)pyrazole-5-carboxamide
CID 170452505
N-[(2S)-3-[6-(6-amino-3-pyridinyl)-1,3-benzoxazol-2-yl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-3-tert-butyl-1-cyclopropylpyrazole-5-carboxamide
CID 170795495

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-[6-[6-(ethylamino)-3-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-[(1-cyanocyclopropyl)amino]-3-[6-[6-(ethylamino)-3-pyridinyl]-1,3-benzoxazol-2-yl]-1-oxopropan-2-yl]-1-cyclopropyl-3-(1-methylcyclopropyl)pyrazole-5-carboxamide (CID 170452503) is N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-[6-[6-(ethylamino)-3-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-[(1-cyanocyclopropyl)amino]-3-[6-[6-(ethylamino)-3-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-[(1-cyanocyclopropyl)amino]-3-[6-[6-(ethylamino)-3-pyridinyl]-1,3-benzoxazol-2-yl]-1-oxopropan-2-yl]-1-cyclopropyl-3-(1-methylcyclopropyl)pyrazole-5-carboxamide is CCNc1ccc(-c2ccc3nc(C[C@H](NC(=O)c4cc(C5(C)CC5)nn4C4CC4)C(=O)NC4(C#N)CC4)oc3c2)cn1.
What is the InChIKey of N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-[6-[6-(ethylamino)-3-pyridinyl]-1,3-benzoxazol-2-yl]-1-oxopropan-2-yl]-1-cyclopropyl-3-(1-methylcyclopropyl)pyrazole-5-carboxamide?
The InChIKey is YZXCORQYKKLULI-QHCPKHFHSA-N. The full InChI is InChI=1S/C32H34N8O3/c1-3-34-27-9-5-20(17-35-27)19-4-8-22-25(14-19)43-28(36-22)15-23(29(41)38-32(18-33)12-13-32)37-30(42)24-16-26(31(2)10-11-31)39-40(24)21-6-7-21/h4-5,8-9,14,16-17,21,23H,3,6-7,10-13,15H2,1-2H3,(H,34,35)(H,37,42)(H,38,41)/t23-/m0/s1.
What are the key properties of N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-[6-[6-(ethylamino)-3-pyridinyl]-1,3-benzoxazol-2-yl]-1-oxopropan-2-yl]-1-cyclopropyl-3-(1-methylcyclopropyl)pyrazole-5-carboxamide?
N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-[6-[6-(ethylamino)-3-pyridinyl]-1,3-benzoxazol-2-yl]-1-oxopropan-2-yl]-1-cyclopropyl-3-(1-methylcyclopropyl)pyrazole-5-carboxamide has a molecular weight of 578.68 g/mol, XLogP of 4.42, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-[6-[6-(ethylamino)-3-pyridinyl]-1,3-benzoxazol-2-yl]-1-oxopropan-2-yl]-1-cyclopropyl-3-(1-methylcyclopropyl)pyrazole-5-carboxamide is sourced from PubChem (CID 170452503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).