N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-5-(trifluoromethoxy)anilino]-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide

C26H28F7N5O4 — CID 166470503

IUPACN-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-5-(trifluoromethoxy)anilino]-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide
SMILESCC(C(=O)NCC(F)(F)F)c1cc(F)c(NC(=O)[C@@H](NC(=O)c2ccnn2C)C(C2CC2)C2CC2)cc1OC(F)(F)F
InChIInChI=1S/C26H28F7N5O4/c1-12(22(39)34-11-25(28,29)30)15-9-16(27)17(10-19(15)42-26(31,32)33)36-24(41)21(20(13-3-4-13)14-5-6-14)37-23(40)18-7-8-35-38(18)2/h7-10,12-14,20-21H,3-6,11H2,1-2H3,(H,34,39)(H,36,41)(H,37,40)/t12?,21-/m0/s1
InChIKeyMWYZXDFAZJJRCQ-FHQWGVRCSA-N
MW607.53 g/mol
LogP4.41
Rot. Bonds11

About N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-5-(trifluoromethoxy)anilino]-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide

N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-5-(trifluoromethoxy)anilino]-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide (PubChem CID 166470503) has the molecular formula C26H28F7N5O4 and a molecular weight of 607.53 g/mol. Its IUPAC name is N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-5-(trifluoromethoxy)anilino]-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-5-(trifluoromethoxy)anilino]-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide
PubChem CID166470503
Molecular FormulaC26H28F7N5O4
Molecular Weight607.53 g/mol
Exact Mass607.20
IUPAC NameN-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-5-(trifluoromethoxy)anilino]-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide
SMILESCC(C(=O)NCC(F)(F)F)c1cc(F)c(NC(=O)[C@@H](NC(=O)c2ccnn2C)C(C2CC2)C2CC2)cc1OC(F)(F)F
InChIInChI=1S/C26H28F7N5O4/c1-12(22(39)34-11-25(28,29)30)15-9-16(27)17(10-19(15)42-26(31,32)33)36-24(41)21(20(13-3-4-13)14-5-6-14)37-23(40)18-7-8-35-38(18)2/h7-10,12-14,20-21H,3-6,11H2,1-2H3,(H,34,39)(H,36,41)(H,37,40)/t12?,21-/m0/s1
InChIKeyMWYZXDFAZJJRCQ-FHQWGVRCSA-N
XLogP4.41
TPSA114.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.53
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-5-(trifluoromethoxy)anilino]-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-5-(trifluoromethoxy)anilino]-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-5-(trifluoromethoxy)anilino]-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide (CID 166470503) is N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-5-(trifluoromethoxy)anilino]-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-5-(trifluoromethoxy)anilino]-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-5-(trifluoromethoxy)anilino]-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide is CC(C(=O)NCC(F)(F)F)c1cc(F)c(NC(=O)[C@@H](NC(=O)c2ccnn2C)C(C2CC2)C2CC2)cc1OC(F)(F)F.
What is the InChIKey of N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-5-(trifluoromethoxy)anilino]-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide?
The InChIKey is MWYZXDFAZJJRCQ-FHQWGVRCSA-N. The full InChI is InChI=1S/C26H28F7N5O4/c1-12(22(39)34-11-25(28,29)30)15-9-16(27)17(10-19(15)42-26(31,32)33)36-24(41)21(20(13-3-4-13)14-5-6-14)37-23(40)18-7-8-35-38(18)2/h7-10,12-14,20-21H,3-6,11H2,1-2H3,(H,34,39)(H,36,41)(H,37,40)/t12?,21-/m0/s1.
What are the key properties of N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-5-(trifluoromethoxy)anilino]-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide?
N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-5-(trifluoromethoxy)anilino]-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide has a molecular weight of 607.53 g/mol, XLogP of 4.41, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-5-(trifluoromethoxy)anilino]-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 166470503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).