N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S)-1-oxo-1-[2-(trifluoromethyl)piperidin-1-yl]propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide

C31H39F4N5O3 — CID 166470372

IUPACN-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S)-1-oxo-1-[2-(trifluoromethyl)piperidin-1-yl]propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
SMILESCC(C)n1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)C(=O)N2CCCCC2C(F)(F)F)cc1F)C(C1CC1)C1CC1
InChIInChI=1S/C31H39F4N5O3/c1-17(2)40-24(13-14-36-40)28(41)38-27(26(19-7-8-19)20-9-10-20)29(42)37-23-12-11-21(16-22(23)32)18(3)30(43)39-15-5-4-6-25(39)31(33,34)35/h11-14,16-20,25-27H,4-10,15H2,1-3H3,(H,37,42)(H,38,41)/t18-,25?,27-/m0/s1
InChIKeyMSKHJPZEIXSWEA-CGOBKJRRSA-N
MW605.68 g/mol
LogP5.82
Rot. Bonds10

About N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S)-1-oxo-1-[2-(trifluoromethyl)piperidin-1-yl]propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide

N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S)-1-oxo-1-[2-(trifluoromethyl)piperidin-1-yl]propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide (PubChem CID 166470372) has the molecular formula C31H39F4N5O3 and a molecular weight of 605.68 g/mol. Its IUPAC name is N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S)-1-oxo-1-[2-(trifluoromethyl)piperidin-1-yl]propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S)-1-oxo-1-[2-(trifluoromethyl)piperidin-1-yl]propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
PubChem CID166470372
Molecular FormulaC31H39F4N5O3
Molecular Weight605.68 g/mol
Exact Mass605.30
IUPAC NameN-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S)-1-oxo-1-[2-(trifluoromethyl)piperidin-1-yl]propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
SMILESCC(C)n1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)C(=O)N2CCCCC2C(F)(F)F)cc1F)C(C1CC1)C1CC1
InChIInChI=1S/C31H39F4N5O3/c1-17(2)40-24(13-14-36-40)28(41)38-27(26(19-7-8-19)20-9-10-20)29(42)37-23-12-11-21(16-22(23)32)18(3)30(43)39-15-5-4-6-25(39)31(33,34)35/h11-14,16-20,25-27H,4-10,15H2,1-3H3,(H,37,42)(H,38,41)/t18-,25?,27-/m0/s1
InChIKeyMSKHJPZEIXSWEA-CGOBKJRRSA-N
XLogP5.82
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.68
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S)-1-oxo-1-[2-(trifluoromethyl)piperidin-1-yl]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)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S)-1-oxo-1-[2-(trifluoromethyl)piperidin-1-yl]propan-2-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-[(2S)-1-oxo-1-[2-(trifluoromethyl)piperidin-1-yl]propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide (CID 166470372) is N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S)-1-oxo-1-[2-(trifluoromethyl)piperidin-1-yl]propan-2-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-[(2S)-1-oxo-1-[2-(trifluoromethyl)piperidin-1-yl]propan-2-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-[(2S)-1-oxo-1-[2-(trifluoromethyl)piperidin-1-yl]propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide is CC(C)n1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)C(=O)N2CCCCC2C(F)(F)F)cc1F)C(C1CC1)C1CC1.
What is the InChIKey of N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S)-1-oxo-1-[2-(trifluoromethyl)piperidin-1-yl]propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?
The InChIKey is MSKHJPZEIXSWEA-CGOBKJRRSA-N. The full InChI is InChI=1S/C31H39F4N5O3/c1-17(2)40-24(13-14-36-40)28(41)38-27(26(19-7-8-19)20-9-10-20)29(42)37-23-12-11-21(16-22(23)32)18(3)30(43)39-15-5-4-6-25(39)31(33,34)35/h11-14,16-20,25-27H,4-10,15H2,1-3H3,(H,37,42)(H,38,41)/t18-,25?,27-/m0/s1.
What are the key properties of N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S)-1-oxo-1-[2-(trifluoromethyl)piperidin-1-yl]propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?
N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S)-1-oxo-1-[2-(trifluoromethyl)piperidin-1-yl]propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 605.68 g/mol, XLogP of 5.82, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S)-1-oxo-1-[2-(trifluoromethyl)piperidin-1-yl]propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 166470372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).