N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[1-hydroxy-1-(2,2,2-trifluoroethylamino)propan-2-yl]-5-(2-oxopyrrolidin-1-yl)anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide

C31H40F4N6O4 — CID 167306136

IUPACN-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[1-hydroxy-1-(2,2,2-trifluoroethylamino)propan-2-yl]-5-(2-oxopyrrolidin-1-yl)anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
SMILESCC(c1cc(F)c(NC(=O)[C@@H](NC(=O)c2ccnn2C(C)C)C(C2CC2)C2CC2)cc1N1CCCC1=O)C(O)NCC(F)(F)F
InChIInChI=1S/C31H40F4N6O4/c1-16(2)41-23(10-11-37-41)29(44)39-27(26(18-6-7-18)19-8-9-19)30(45)38-22-14-24(40-12-4-5-25(40)42)20(13-21(22)32)17(3)28(43)36-15-31(33,34)35/h10-11,13-14,16-19,26-28,36,43H,4-9,12,15H2,1-3H3,(H,38,45)(H,39,44)/t17?,27-,28?/m0/s1
InChIKeyDCDDLARXBUAXDE-DMSUIORMSA-N
MW636.69 g/mol
LogP4.48
Rot. Bonds13

About N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[1-hydroxy-1-(2,2,2-trifluoroethylamino)propan-2-yl]-5-(2-oxopyrrolidin-1-yl)anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide

N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[1-hydroxy-1-(2,2,2-trifluoroethylamino)propan-2-yl]-5-(2-oxopyrrolidin-1-yl)anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide (PubChem CID 167306136) has the molecular formula C31H40F4N6O4 and a molecular weight of 636.69 g/mol. Its IUPAC name is N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[1-hydroxy-1-(2,2,2-trifluoroethylamino)propan-2-yl]-5-(2-oxopyrrolidin-1-yl)anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[1-hydroxy-1-(2,2,2-trifluoroethylamino)propan-2-yl]-5-(2-oxopyrrolidin-1-yl)anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
PubChem CID167306136
Molecular FormulaC31H40F4N6O4
Molecular Weight636.69 g/mol
Exact Mass636.30
IUPAC NameN-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[1-hydroxy-1-(2,2,2-trifluoroethylamino)propan-2-yl]-5-(2-oxopyrrolidin-1-yl)anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
SMILESCC(c1cc(F)c(NC(=O)[C@@H](NC(=O)c2ccnn2C(C)C)C(C2CC2)C2CC2)cc1N1CCCC1=O)C(O)NCC(F)(F)F
InChIInChI=1S/C31H40F4N6O4/c1-16(2)41-23(10-11-37-41)29(44)39-27(26(18-6-7-18)19-8-9-19)30(45)38-22-14-24(40-12-4-5-25(40)42)20(13-21(22)32)17(3)28(43)36-15-31(33,34)35/h10-11,13-14,16-19,26-28,36,43H,4-9,12,15H2,1-3H3,(H,38,45)(H,39,44)/t17?,27-,28?/m0/s1
InChIKeyDCDDLARXBUAXDE-DMSUIORMSA-N
XLogP4.48
TPSA128.59 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.69
LogP ≤ 54.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[1-hydroxy-1-(2,2,2-trifluoroethylamino)propan-2-yl]-5-(2-oxopyrrolidin-1-yl)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-hydroxy-1-(2,2,2-trifluoroethylamino)propan-2-yl]-5-(2-oxopyrrolidin-1-yl)anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide (CID 167306136) is N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[1-hydroxy-1-(2,2,2-trifluoroethylamino)propan-2-yl]-5-(2-oxopyrrolidin-1-yl)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-hydroxy-1-(2,2,2-trifluoroethylamino)propan-2-yl]-5-(2-oxopyrrolidin-1-yl)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-hydroxy-1-(2,2,2-trifluoroethylamino)propan-2-yl]-5-(2-oxopyrrolidin-1-yl)anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide is CC(c1cc(F)c(NC(=O)[C@@H](NC(=O)c2ccnn2C(C)C)C(C2CC2)C2CC2)cc1N1CCCC1=O)C(O)NCC(F)(F)F.
What is the InChIKey of N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[1-hydroxy-1-(2,2,2-trifluoroethylamino)propan-2-yl]-5-(2-oxopyrrolidin-1-yl)anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?
The InChIKey is DCDDLARXBUAXDE-DMSUIORMSA-N. The full InChI is InChI=1S/C31H40F4N6O4/c1-16(2)41-23(10-11-37-41)29(44)39-27(26(18-6-7-18)19-8-9-19)30(45)38-22-14-24(40-12-4-5-25(40)42)20(13-21(22)32)17(3)28(43)36-15-31(33,34)35/h10-11,13-14,16-19,26-28,36,43H,4-9,12,15H2,1-3H3,(H,38,45)(H,39,44)/t17?,27-,28?/m0/s1.
What are the key properties of N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[1-hydroxy-1-(2,2,2-trifluoroethylamino)propan-2-yl]-5-(2-oxopyrrolidin-1-yl)anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?
N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[1-hydroxy-1-(2,2,2-trifluoroethylamino)propan-2-yl]-5-(2-oxopyrrolidin-1-yl)anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 636.69 g/mol, XLogP of 4.48, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[1-hydroxy-1-(2,2,2-trifluoroethylamino)propan-2-yl]-5-(2-oxopyrrolidin-1-yl)anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 167306136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).