N-[(2S)-1-[2-fluoro-5-methoxy-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-(4-fluorophenyl)-1-oxopentan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide

C30H34F5N5O4 — CID 166470561

IUPACN-[(2S)-1-[2-fluoro-5-methoxy-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-(4-fluorophenyl)-1-oxopentan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
SMILESCCC(c1ccc(F)cc1)[C@H](NC(=O)c1ccnn1C(C)C)C(=O)Nc1cc(OC)c(C(C)C(=O)NCC(F)(F)F)cc1F
InChIInChI=1S/C30H34F5N5O4/c1-6-20(18-7-9-19(31)10-8-18)26(39-28(42)24-11-12-37-40(24)16(2)3)29(43)38-23-14-25(44-5)21(13-22(23)32)17(4)27(41)36-15-30(33,34)35/h7-14,16-17,20,26H,6,15H2,1-5H3,(H,36,41)(H,38,43)(H,39,42)/t17?,20?,26-/m0/s1
InChIKeyIUUHZGBXZHEBPR-QSEDJUOYSA-N
MW623.62 g/mol
LogP5.46
Rot. Bonds12

About N-[(2S)-1-[2-fluoro-5-methoxy-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-(4-fluorophenyl)-1-oxopentan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide

N-[(2S)-1-[2-fluoro-5-methoxy-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-(4-fluorophenyl)-1-oxopentan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide (PubChem CID 166470561) has the molecular formula C30H34F5N5O4 and a molecular weight of 623.62 g/mol. Its IUPAC name is N-[(2S)-1-[2-fluoro-5-methoxy-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-(4-fluorophenyl)-1-oxopentan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[2-fluoro-5-methoxy-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-(4-fluorophenyl)-1-oxopentan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
PubChem CID166470561
Molecular FormulaC30H34F5N5O4
Molecular Weight623.62 g/mol
Exact Mass623.25
IUPAC NameN-[(2S)-1-[2-fluoro-5-methoxy-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-(4-fluorophenyl)-1-oxopentan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
SMILESCCC(c1ccc(F)cc1)[C@H](NC(=O)c1ccnn1C(C)C)C(=O)Nc1cc(OC)c(C(C)C(=O)NCC(F)(F)F)cc1F
InChIInChI=1S/C30H34F5N5O4/c1-6-20(18-7-9-19(31)10-8-18)26(39-28(42)24-11-12-37-40(24)16(2)3)29(43)38-23-14-25(44-5)21(13-22(23)32)17(4)27(41)36-15-30(33,34)35/h7-14,16-17,20,26H,6,15H2,1-5H3,(H,36,41)(H,38,43)(H,39,42)/t17?,20?,26-/m0/s1
InChIKeyIUUHZGBXZHEBPR-QSEDJUOYSA-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 ≤ 500623.62
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[2-fluoro-5-methoxy-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-(4-fluorophenyl)-1-oxopentan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?
The IUPAC name of N-[(2S)-1-[2-fluoro-5-methoxy-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-(4-fluorophenyl)-1-oxopentan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide (CID 166470561) is N-[(2S)-1-[2-fluoro-5-methoxy-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-(4-fluorophenyl)-1-oxopentan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-[2-fluoro-5-methoxy-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-(4-fluorophenyl)-1-oxopentan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?
The canonical SMILES for N-[(2S)-1-[2-fluoro-5-methoxy-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-(4-fluorophenyl)-1-oxopentan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide is CCC(c1ccc(F)cc1)[C@H](NC(=O)c1ccnn1C(C)C)C(=O)Nc1cc(OC)c(C(C)C(=O)NCC(F)(F)F)cc1F.
What is the InChIKey of N-[(2S)-1-[2-fluoro-5-methoxy-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-(4-fluorophenyl)-1-oxopentan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?
The InChIKey is IUUHZGBXZHEBPR-QSEDJUOYSA-N. The full InChI is InChI=1S/C30H34F5N5O4/c1-6-20(18-7-9-19(31)10-8-18)26(39-28(42)24-11-12-37-40(24)16(2)3)29(43)38-23-14-25(44-5)21(13-22(23)32)17(4)27(41)36-15-30(33,34)35/h7-14,16-17,20,26H,6,15H2,1-5H3,(H,36,41)(H,38,43)(H,39,42)/t17?,20?,26-/m0/s1.
What are the key properties of N-[(2S)-1-[2-fluoro-5-methoxy-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-(4-fluorophenyl)-1-oxopentan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?
N-[(2S)-1-[2-fluoro-5-methoxy-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-(4-fluorophenyl)-1-oxopentan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 623.62 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-[2-fluoro-5-methoxy-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-(4-fluorophenyl)-1-oxopentan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 166470561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).