ethyl 3-[[2-[4-[[3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]acetyl]amino]-4,4,4-trifluorobutanoate

C30H37F4N5O5 — CID 167306066

IUPACethyl 3-[[2-[4-[[3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]acetyl]amino]-4,4,4-trifluorobutanoate
SMILESCCOC(=O)CC(NC(=O)Cc1ccc(NC(=O)C(NC(=O)c2ccnn2C(C)C)C(C2CC2)C2CC2)c(F)c1)C(F)(F)F
InChIInChI=1S/C30H37F4N5O5/c1-4-44-25(41)15-23(30(32,33)34)37-24(40)14-17-5-10-21(20(31)13-17)36-29(43)27(26(18-6-7-18)19-8-9-19)38-28(42)22-11-12-35-39(22)16(2)3/h5,10-13,16,18-19,23,26-27H,4,6-9,14-15H2,1-3H3,(H,36,43)(H,37,40)(H,38,42)
InChIKeyCQGHMJAHMCEXER-UHFFFAOYSA-N
MW623.65 g/mol
LogP4.32
Rot. Bonds14

About ethyl 3-[[2-[4-[[3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]acetyl]amino]-4,4,4-trifluorobutanoate

ethyl 3-[[2-[4-[[3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]acetyl]amino]-4,4,4-trifluorobutanoate (PubChem CID 167306066) has the molecular formula C30H37F4N5O5 and a molecular weight of 623.65 g/mol. Its IUPAC name is ethyl 3-[[2-[4-[[3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]acetyl]amino]-4,4,4-trifluorobutanoate.

Molecular Properties

Compound Nameethyl 3-[[2-[4-[[3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]acetyl]amino]-4,4,4-trifluorobutanoate
PubChem CID167306066
Molecular FormulaC30H37F4N5O5
Molecular Weight623.65 g/mol
Exact Mass623.27
IUPAC Nameethyl 3-[[2-[4-[[3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]acetyl]amino]-4,4,4-trifluorobutanoate
SMILESCCOC(=O)CC(NC(=O)Cc1ccc(NC(=O)C(NC(=O)c2ccnn2C(C)C)C(C2CC2)C2CC2)c(F)c1)C(F)(F)F
InChIInChI=1S/C30H37F4N5O5/c1-4-44-25(41)15-23(30(32,33)34)37-24(40)14-17-5-10-21(20(31)13-17)36-29(43)27(26(18-6-7-18)19-8-9-19)38-28(42)22-11-12-35-39(22)16(2)3/h5,10-13,16,18-19,23,26-27H,4,6-9,14-15H2,1-3H3,(H,36,43)(H,37,40)(H,38,42)
InChIKeyCQGHMJAHMCEXER-UHFFFAOYSA-N
XLogP4.32
TPSA131.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.65
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[[2-[4-[[3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]acetyl]amino]-4,4,4-trifluorobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[4-[[3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]acetyl]amino]-4,4,4-trifluorobutanoate?
The IUPAC name of ethyl 3-[[2-[4-[[3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]acetyl]amino]-4,4,4-trifluorobutanoate (CID 167306066) is ethyl 3-[[2-[4-[[3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]acetyl]amino]-4,4,4-trifluorobutanoate.
What is the SMILES notation for ethyl 3-[[2-[4-[[3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]acetyl]amino]-4,4,4-trifluorobutanoate?
The canonical SMILES for ethyl 3-[[2-[4-[[3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]acetyl]amino]-4,4,4-trifluorobutanoate is CCOC(=O)CC(NC(=O)Cc1ccc(NC(=O)C(NC(=O)c2ccnn2C(C)C)C(C2CC2)C2CC2)c(F)c1)C(F)(F)F.
What is the InChIKey of ethyl 3-[[2-[4-[[3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]acetyl]amino]-4,4,4-trifluorobutanoate?
The InChIKey is CQGHMJAHMCEXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F4N5O5/c1-4-44-25(41)15-23(30(32,33)34)37-24(40)14-17-5-10-21(20(31)13-17)36-29(43)27(26(18-6-7-18)19-8-9-19)38-28(42)22-11-12-35-39(22)16(2)3/h5,10-13,16,18-19,23,26-27H,4,6-9,14-15H2,1-3H3,(H,36,43)(H,37,40)(H,38,42).
What are the key properties of ethyl 3-[[2-[4-[[3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]acetyl]amino]-4,4,4-trifluorobutanoate?
ethyl 3-[[2-[4-[[3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]acetyl]amino]-4,4,4-trifluorobutanoate has a molecular weight of 623.65 g/mol, XLogP of 4.32, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[4-[[3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]acetyl]amino]-4,4,4-trifluorobutanoate is sourced from PubChem (CID 167306066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).