N-[(2S,3S)-1-[2-fluoro-5-methoxy-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-3-(4-fluorophenyl)-1-oxopentan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide

C31H36F5N5O4 — CID 166470617

IUPACN-[(2S,3S)-1-[2-fluoro-5-methoxy-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-3-(4-fluorophenyl)-1-oxopentan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
SMILESCC[C@@H](c1ccc(F)cc1)[C@H](NC(=O)c1ccnn1C(C)C)C(=O)Nc1cc(OC)c(C(C)C(=O)N(C)CC(F)(F)F)cc1F
InChIInChI=1S/C31H36F5N5O4/c1-7-21(19-8-10-20(32)11-9-19)27(39-28(42)25-12-13-37-41(25)17(2)3)29(43)38-24-15-26(45-6)22(14-23(24)33)18(4)30(44)40(5)16-31(34,35)36/h8-15,17-18,21,27H,7,16H2,1-6H3,(H,38,43)(H,39,42)/t18?,21-,27-/m0/s1
InChIKeyVUHUWRJCWYJDPM-TUMQEVSSSA-N
MW637.65 g/mol
LogP5.81
Rot. Bonds12

About N-[(2S,3S)-1-[2-fluoro-5-methoxy-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-3-(4-fluorophenyl)-1-oxopentan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide

N-[(2S,3S)-1-[2-fluoro-5-methoxy-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-3-(4-fluorophenyl)-1-oxopentan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide (PubChem CID 166470617) has the molecular formula C31H36F5N5O4 and a molecular weight of 637.65 g/mol. Its IUPAC name is N-[(2S,3S)-1-[2-fluoro-5-methoxy-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-3-(4-fluorophenyl)-1-oxopentan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S,3S)-1-[2-fluoro-5-methoxy-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-3-(4-fluorophenyl)-1-oxopentan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
PubChem CID166470617
Molecular FormulaC31H36F5N5O4
Molecular Weight637.65 g/mol
Exact Mass637.27
IUPAC NameN-[(2S,3S)-1-[2-fluoro-5-methoxy-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-3-(4-fluorophenyl)-1-oxopentan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
SMILESCC[C@@H](c1ccc(F)cc1)[C@H](NC(=O)c1ccnn1C(C)C)C(=O)Nc1cc(OC)c(C(C)C(=O)N(C)CC(F)(F)F)cc1F
InChIInChI=1S/C31H36F5N5O4/c1-7-21(19-8-10-20(32)11-9-19)27(39-28(42)25-12-13-37-41(25)17(2)3)29(43)38-24-15-26(45-6)22(14-23(24)33)18(4)30(44)40(5)16-31(34,35)36/h8-15,17-18,21,27H,7,16H2,1-6H3,(H,38,43)(H,39,42)/t18?,21-,27-/m0/s1
InChIKeyVUHUWRJCWYJDPM-TUMQEVSSSA-N
XLogP5.81
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.65
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(2S,3S)-1-[2-fluoro-5-methoxy-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-3-(4-fluorophenyl)-1-oxopentan-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,3S)-1-[2-fluoro-5-methoxy-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-3-(4-fluorophenyl)-1-oxopentan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?
The IUPAC name of N-[(2S,3S)-1-[2-fluoro-5-methoxy-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-3-(4-fluorophenyl)-1-oxopentan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide (CID 166470617) is N-[(2S,3S)-1-[2-fluoro-5-methoxy-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-3-(4-fluorophenyl)-1-oxopentan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(2S,3S)-1-[2-fluoro-5-methoxy-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-3-(4-fluorophenyl)-1-oxopentan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?
The canonical SMILES for N-[(2S,3S)-1-[2-fluoro-5-methoxy-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-3-(4-fluorophenyl)-1-oxopentan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide is CC[C@@H](c1ccc(F)cc1)[C@H](NC(=O)c1ccnn1C(C)C)C(=O)Nc1cc(OC)c(C(C)C(=O)N(C)CC(F)(F)F)cc1F.
What is the InChIKey of N-[(2S,3S)-1-[2-fluoro-5-methoxy-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-3-(4-fluorophenyl)-1-oxopentan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?
The InChIKey is VUHUWRJCWYJDPM-TUMQEVSSSA-N. The full InChI is InChI=1S/C31H36F5N5O4/c1-7-21(19-8-10-20(32)11-9-19)27(39-28(42)25-12-13-37-41(25)17(2)3)29(43)38-24-15-26(45-6)22(14-23(24)33)18(4)30(44)40(5)16-31(34,35)36/h8-15,17-18,21,27H,7,16H2,1-6H3,(H,38,43)(H,39,42)/t18?,21-,27-/m0/s1.
What are the key properties of N-[(2S,3S)-1-[2-fluoro-5-methoxy-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-3-(4-fluorophenyl)-1-oxopentan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?
N-[(2S,3S)-1-[2-fluoro-5-methoxy-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-3-(4-fluorophenyl)-1-oxopentan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 637.65 g/mol, XLogP of 5.81, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-1-[2-fluoro-5-methoxy-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-3-(4-fluorophenyl)-1-oxopentan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 166470617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).