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

C30H38F4N6O3 — CID 171486421

IUPACN-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S)-1-oxo-1-[2-(trifluoromethyl)piperazin-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)N2CCNCC2C(F)(F)F)cc1F)C(C1CC1)C1CC1
InChIInChI=1S/C30H38F4N6O3/c1-16(2)40-23(10-11-36-40)27(41)38-26(25(18-4-5-18)19-6-7-19)28(42)37-22-9-8-20(14-21(22)31)17(3)29(43)39-13-12-35-15-24(39)30(32,33)34/h8-11,14,16-19,24-26,35H,4-7,12-13,15H2,1-3H3,(H,37,42)(H,38,41)/t17-,24?,26-/m0/s1
InChIKeyCWOSQUNDQSCSTM-OXCDBZQESA-N
MW606.67 g/mol
LogP4.24
Rot. Bonds10

About N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S)-1-oxo-1-[2-(trifluoromethyl)piperazin-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)piperazin-1-yl]propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide (PubChem CID 171486421) has the molecular formula C30H38F4N6O3 and a molecular weight of 606.67 g/mol. Its IUPAC name is N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S)-1-oxo-1-[2-(trifluoromethyl)piperazin-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)piperazin-1-yl]propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
PubChem CID171486421
Molecular FormulaC30H38F4N6O3
Molecular Weight606.67 g/mol
Exact Mass606.29
IUPAC NameN-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S)-1-oxo-1-[2-(trifluoromethyl)piperazin-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)N2CCNCC2C(F)(F)F)cc1F)C(C1CC1)C1CC1
InChIInChI=1S/C30H38F4N6O3/c1-16(2)40-23(10-11-36-40)27(41)38-26(25(18-4-5-18)19-6-7-19)28(42)37-22-9-8-20(14-21(22)31)17(3)29(43)39-13-12-35-15-24(39)30(32,33)34/h8-11,14,16-19,24-26,35H,4-7,12-13,15H2,1-3H3,(H,37,42)(H,38,41)/t17-,24?,26-/m0/s1
InChIKeyCWOSQUNDQSCSTM-OXCDBZQESA-N
XLogP4.24
TPSA108.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.67
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S)-1-oxo-1-[2-(trifluoromethyl)piperazin-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)piperazin-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)piperazin-1-yl]propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide (CID 171486421) is N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S)-1-oxo-1-[2-(trifluoromethyl)piperazin-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)piperazin-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)piperazin-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)N2CCNCC2C(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)piperazin-1-yl]propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?
The InChIKey is CWOSQUNDQSCSTM-OXCDBZQESA-N. The full InChI is InChI=1S/C30H38F4N6O3/c1-16(2)40-23(10-11-36-40)27(41)38-26(25(18-4-5-18)19-6-7-19)28(42)37-22-9-8-20(14-21(22)31)17(3)29(43)39-13-12-35-15-24(39)30(32,33)34/h8-11,14,16-19,24-26,35H,4-7,12-13,15H2,1-3H3,(H,37,42)(H,38,41)/t17-,24?,26-/m0/s1.
What are the key properties of N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S)-1-oxo-1-[2-(trifluoromethyl)piperazin-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)piperazin-1-yl]propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 606.67 g/mol, XLogP of 4.24, 10 rotatable bonds, 3 hydrogen bond donors, and 6 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)piperazin-1-yl]propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 171486421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).