N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-cyclopropyl-3-(trifluoromethyl)pyrazole-4-carboxamide

C22H19F3N6O3 — CID 170452481

IUPACN-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-cyclopropyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESN#CC1(NC(=O)[C@H](Cc2nc3ccccc3o2)NC(=O)c2cn(C3CC3)nc2C(F)(F)F)CC1
InChIInChI=1S/C22H19F3N6O3/c23-22(24,25)18-13(10-31(30-18)12-5-6-12)19(32)28-15(20(33)29-21(11-26)7-8-21)9-17-27-14-3-1-2-4-16(14)34-17/h1-4,10,12,15H,5-9H2,(H,28,32)(H,29,33)/t15-/m0/s1
InChIKeyZXMRFEDJCMWOJY-HNNXBMFYSA-N
MW472.43 g/mol
LogP2.89
Rot. Bonds7

About N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-cyclopropyl-3-(trifluoromethyl)pyrazole-4-carboxamide

N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-cyclopropyl-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 170452481) has the molecular formula C22H19F3N6O3 and a molecular weight of 472.43 g/mol. Its IUPAC name is N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-cyclopropyl-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-cyclopropyl-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID170452481
Molecular FormulaC22H19F3N6O3
Molecular Weight472.43 g/mol
Exact Mass472.15
IUPAC NameN-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-cyclopropyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESN#CC1(NC(=O)[C@H](Cc2nc3ccccc3o2)NC(=O)c2cn(C3CC3)nc2C(F)(F)F)CC1
InChIInChI=1S/C22H19F3N6O3/c23-22(24,25)18-13(10-31(30-18)12-5-6-12)19(32)28-15(20(33)29-21(11-26)7-8-21)9-17-27-14-3-1-2-4-16(14)34-17/h1-4,10,12,15H,5-9H2,(H,28,32)(H,29,33)/t15-/m0/s1
InChIKeyZXMRFEDJCMWOJY-HNNXBMFYSA-N
XLogP2.89
TPSA125.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.43
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-cyclopropyl-3-(trifluoromethyl)pyrazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-1-cyclopropyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-cyclopropyl-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 170452481) is N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-cyclopropyl-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-cyclopropyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-cyclopropyl-3-(trifluoromethyl)pyrazole-4-carboxamide is N#CC1(NC(=O)[C@H](Cc2nc3ccccc3o2)NC(=O)c2cn(C3CC3)nc2C(F)(F)F)CC1.
What is the InChIKey of N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-cyclopropyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is ZXMRFEDJCMWOJY-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H19F3N6O3/c23-22(24,25)18-13(10-31(30-18)12-5-6-12)19(32)28-15(20(33)29-21(11-26)7-8-21)9-17-27-14-3-1-2-4-16(14)34-17/h1-4,10,12,15H,5-9H2,(H,28,32)(H,29,33)/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]-1-cyclopropyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-cyclopropyl-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 472.43 g/mol, XLogP of 2.89, 7 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]-1-cyclopropyl-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 170452481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).