N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-3-tert-butyl-1-methylpyrazole-5-carboxamide

C23H26N6O3 — CID 170452476

IUPACN-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-3-tert-butyl-1-methylpyrazole-5-carboxamide
SMILESCn1nc(C(C)(C)C)cc1C(=O)N[C@@H](Cc1nc2ccccc2o1)C(=O)NC1(C#N)CC1
InChIInChI=1S/C23H26N6O3/c1-22(2,3)18-12-16(29(4)28-18)21(31)26-15(20(30)27-23(13-24)9-10-23)11-19-25-14-7-5-6-8-17(14)32-19/h5-8,12,15H,9-11H2,1-4H3,(H,26,31)(H,27,30)/t15-/m0/s1
InChIKeyCKSRJAWRWXACTN-HNNXBMFYSA-N
MW434.50 g/mol
LogP2.37
Rot. Bonds6

About N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-3-tert-butyl-1-methylpyrazole-5-carboxamide

N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-3-tert-butyl-1-methylpyrazole-5-carboxamide (PubChem CID 170452476) has the molecular formula C23H26N6O3 and a molecular weight of 434.50 g/mol. Its IUPAC name is N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-3-tert-butyl-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-3-tert-butyl-1-methylpyrazole-5-carboxamide
PubChem CID170452476
Molecular FormulaC23H26N6O3
Molecular Weight434.50 g/mol
Exact Mass434.21
IUPAC NameN-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-3-tert-butyl-1-methylpyrazole-5-carboxamide
SMILESCn1nc(C(C)(C)C)cc1C(=O)N[C@@H](Cc1nc2ccccc2o1)C(=O)NC1(C#N)CC1
InChIInChI=1S/C23H26N6O3/c1-22(2,3)18-12-16(29(4)28-18)21(31)26-15(20(30)27-23(13-24)9-10-23)11-19-25-14-7-5-6-8-17(14)32-19/h5-8,12,15H,9-11H2,1-4H3,(H,26,31)(H,27,30)/t15-/m0/s1
InChIKeyCKSRJAWRWXACTN-HNNXBMFYSA-N
XLogP2.37
TPSA125.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-3-tert-butyl-1-methylpyrazole-5-carboxamide?
The IUPAC name of N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-3-tert-butyl-1-methylpyrazole-5-carboxamide (CID 170452476) is N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-3-tert-butyl-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-3-tert-butyl-1-methylpyrazole-5-carboxamide?
The canonical SMILES for N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-3-tert-butyl-1-methylpyrazole-5-carboxamide is Cn1nc(C(C)(C)C)cc1C(=O)N[C@@H](Cc1nc2ccccc2o1)C(=O)NC1(C#N)CC1.
What is the InChIKey of N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-3-tert-butyl-1-methylpyrazole-5-carboxamide?
The InChIKey is CKSRJAWRWXACTN-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H26N6O3/c1-22(2,3)18-12-16(29(4)28-18)21(31)26-15(20(30)27-23(13-24)9-10-23)11-19-25-14-7-5-6-8-17(14)32-19/h5-8,12,15H,9-11H2,1-4H3,(H,26,31)(H,27,30)/t15-/m0/s1.
What are the key properties of N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-3-tert-butyl-1-methylpyrazole-5-carboxamide?
N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-3-tert-butyl-1-methylpyrazole-5-carboxamide has a molecular weight of 434.50 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-3-tert-butyl-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 170452476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).