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-propan-2-ylpyrazole-3-carboxamide

C28H32F7N5O4 — CID 166470711

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-propan-2-ylpyrazole-3-carboxamide
SMILESCC(C(=O)NCC(F)(F)F)c1cc(F)c(NC(=O)[C@@H](NC(=O)c2ccnn2C(C)C)C(C2CC2)C2CC2)cc1OC(F)(F)F
InChIInChI=1S/C28H32F7N5O4/c1-13(2)40-20(8-9-37-40)25(42)39-23(22(15-4-5-15)16-6-7-16)26(43)38-19-11-21(44-28(33,34)35)17(10-18(19)29)14(3)24(41)36-12-27(30,31)32/h8-11,13-16,22-23H,4-7,12H2,1-3H3,(H,36,41)(H,38,43)(H,39,42)/t14?,23-/m0/s1
InChIKeyKOXBEFBAEOFVNR-AQJFCTLQSA-N
MW635.58 g/mol
LogP5.46
Rot. Bonds12

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-propan-2-ylpyrazole-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-propan-2-ylpyrazole-3-carboxamide (PubChem CID 166470711) has the molecular formula C28H32F7N5O4 and a molecular weight of 635.58 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-propan-2-ylpyrazole-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-propan-2-ylpyrazole-3-carboxamide
PubChem CID166470711
Molecular FormulaC28H32F7N5O4
Molecular Weight635.58 g/mol
Exact Mass635.23
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-propan-2-ylpyrazole-3-carboxamide
SMILESCC(C(=O)NCC(F)(F)F)c1cc(F)c(NC(=O)[C@@H](NC(=O)c2ccnn2C(C)C)C(C2CC2)C2CC2)cc1OC(F)(F)F
InChIInChI=1S/C28H32F7N5O4/c1-13(2)40-20(8-9-37-40)25(42)39-23(22(15-4-5-15)16-6-7-16)26(43)38-19-11-21(44-28(33,34)35)17(10-18(19)29)14(3)24(41)36-12-27(30,31)32/h8-11,13-16,22-23H,4-7,12H2,1-3H3,(H,36,41)(H,38,43)(H,39,42)/t14?,23-/m0/s1
InChIKeyKOXBEFBAEOFVNR-AQJFCTLQSA-N
XLogP5.46
TPSA114.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.58
LogP ≤ 55.46
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-propan-2-ylpyrazole-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-propan-2-ylpyrazole-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-propan-2-ylpyrazole-3-carboxamide (CID 166470711) 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-propan-2-ylpyrazole-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-propan-2-ylpyrazole-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-propan-2-ylpyrazole-3-carboxamide is CC(C(=O)NCC(F)(F)F)c1cc(F)c(NC(=O)[C@@H](NC(=O)c2ccnn2C(C)C)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-propan-2-ylpyrazole-3-carboxamide?
The InChIKey is KOXBEFBAEOFVNR-AQJFCTLQSA-N. The full InChI is InChI=1S/C28H32F7N5O4/c1-13(2)40-20(8-9-37-40)25(42)39-23(22(15-4-5-15)16-6-7-16)26(43)38-19-11-21(44-28(33,34)35)17(10-18(19)29)14(3)24(41)36-12-27(30,31)32/h8-11,13-16,22-23H,4-7,12H2,1-3H3,(H,36,41)(H,38,43)(H,39,42)/t14?,23-/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-propan-2-ylpyrazole-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-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 635.58 g/mol, XLogP of 5.46, 12 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-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 166470711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).