N-[(2S)-1-cyclopropyl-1-cyclopropylidene-3-[5-(dimethylamino)-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide

C29H36F4N6O3 — CID 167306171

IUPACN-[(2S)-1-cyclopropyl-1-cyclopropylidene-3-[5-(dimethylamino)-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]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)cc1N(C)C
InChIInChI=1S/C29H36F4N6O3/c1-15(2)39-22(10-11-35-39)27(41)37-25(24(17-6-7-17)18-8-9-18)28(42)36-21-13-23(38(4)5)19(12-20(21)30)16(3)26(40)34-14-29(31,32)33/h10-13,15-17,25H,6-9,14H2,1-5H3,(H,34,40)(H,36,42)(H,37,41)/t16?,25-/m0/s1
InChIKeyLPRRELKEAZCFOA-JIKORUOASA-N
MW592.64 g/mol
LogP4.69
Rot. Bonds11

About N-[(2S)-1-cyclopropyl-1-cyclopropylidene-3-[5-(dimethylamino)-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide

N-[(2S)-1-cyclopropyl-1-cyclopropylidene-3-[5-(dimethylamino)-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide (PubChem CID 167306171) has the molecular formula C29H36F4N6O3 and a molecular weight of 592.64 g/mol. Its IUPAC name is N-[(2S)-1-cyclopropyl-1-cyclopropylidene-3-[5-(dimethylamino)-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-cyclopropyl-1-cyclopropylidene-3-[5-(dimethylamino)-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
PubChem CID167306171
Molecular FormulaC29H36F4N6O3
Molecular Weight592.64 g/mol
Exact Mass592.28
IUPAC NameN-[(2S)-1-cyclopropyl-1-cyclopropylidene-3-[5-(dimethylamino)-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]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)cc1N(C)C
InChIInChI=1S/C29H36F4N6O3/c1-15(2)39-22(10-11-35-39)27(41)37-25(24(17-6-7-17)18-8-9-18)28(42)36-21-13-23(38(4)5)19(12-20(21)30)16(3)26(40)34-14-29(31,32)33/h10-13,15-17,25H,6-9,14H2,1-5H3,(H,34,40)(H,36,42)(H,37,41)/t16?,25-/m0/s1
InChIKeyLPRRELKEAZCFOA-JIKORUOASA-N
XLogP4.69
TPSA108.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.64
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[(2S)-1-cyclopropyl-1-cyclopropylidene-3-[5-(dimethylamino)-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]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-cyclopropyl-1-cyclopropylidene-3-[5-(dimethylamino)-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?
The IUPAC name of N-[(2S)-1-cyclopropyl-1-cyclopropylidene-3-[5-(dimethylamino)-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide (CID 167306171) is N-[(2S)-1-cyclopropyl-1-cyclopropylidene-3-[5-(dimethylamino)-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-cyclopropyl-1-cyclopropylidene-3-[5-(dimethylamino)-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?
The canonical SMILES for N-[(2S)-1-cyclopropyl-1-cyclopropylidene-3-[5-(dimethylamino)-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]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)cc1N(C)C.
What is the InChIKey of N-[(2S)-1-cyclopropyl-1-cyclopropylidene-3-[5-(dimethylamino)-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?
The InChIKey is LPRRELKEAZCFOA-JIKORUOASA-N. The full InChI is InChI=1S/C29H36F4N6O3/c1-15(2)39-22(10-11-35-39)27(41)37-25(24(17-6-7-17)18-8-9-18)28(42)36-21-13-23(38(4)5)19(12-20(21)30)16(3)26(40)34-14-29(31,32)33/h10-13,15-17,25H,6-9,14H2,1-5H3,(H,34,40)(H,36,42)(H,37,41)/t16?,25-/m0/s1.
What are the key properties of N-[(2S)-1-cyclopropyl-1-cyclopropylidene-3-[5-(dimethylamino)-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?
N-[(2S)-1-cyclopropyl-1-cyclopropylidene-3-[5-(dimethylamino)-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 592.64 g/mol, XLogP of 4.69, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-cyclopropyl-1-cyclopropylidene-3-[5-(dimethylamino)-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 167306171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).