(2S,4R)-N-[(1S)-1-[4-(2-ethylpyrazol-3-yl)-3-fluorophenyl]-3-piperazin-1-ylpropyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide

C31H44FN9O3 — CID 177224472

IUPAC(2S,4R)-N-[(1S)-1-[4-(2-ethylpyrazol-3-yl)-3-fluorophenyl]-3-piperazin-1-ylpropyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide
SMILESCCn1nccc1-c1ccc([C@H](CCN2CCNCC2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)n2cc(C)nn2)cc1F
InChIInChI=1S/C31H44FN9O3/c1-5-40-27(8-10-34-40)24-7-6-22(16-25(24)32)26(9-13-38-14-11-33-12-15-38)35-30(43)28-17-23(42)19-39(28)31(44)29(20(2)3)41-18-21(4)36-37-41/h6-8,10,16,18,20,23,26,28-29,33,42H,5,9,11-15,17,19H2,1-4H3,(H,35,43)/t23-,26+,28+,29+/m1/s1
InChIKeyVEUVPQYIXMUGOU-FWDBPZADSA-N
MW609.75 g/mol
LogP1.92
Rot. Bonds11

About (2S,4R)-N-[(1S)-1-[4-(2-ethylpyrazol-3-yl)-3-fluorophenyl]-3-piperazin-1-ylpropyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(1S)-1-[4-(2-ethylpyrazol-3-yl)-3-fluorophenyl]-3-piperazin-1-ylpropyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide (PubChem CID 177224472) has the molecular formula C31H44FN9O3 and a molecular weight of 609.75 g/mol. Its IUPAC name is (2S,4R)-N-[(1S)-1-[4-(2-ethylpyrazol-3-yl)-3-fluorophenyl]-3-piperazin-1-ylpropyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(1S)-1-[4-(2-ethylpyrazol-3-yl)-3-fluorophenyl]-3-piperazin-1-ylpropyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide
PubChem CID177224472
Molecular FormulaC31H44FN9O3
Molecular Weight609.75 g/mol
Exact Mass609.36
IUPAC Name(2S,4R)-N-[(1S)-1-[4-(2-ethylpyrazol-3-yl)-3-fluorophenyl]-3-piperazin-1-ylpropyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide
SMILESCCn1nccc1-c1ccc([C@H](CCN2CCNCC2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)n2cc(C)nn2)cc1F
InChIInChI=1S/C31H44FN9O3/c1-5-40-27(8-10-34-40)24-7-6-22(16-25(24)32)26(9-13-38-14-11-33-12-15-38)35-30(43)28-17-23(42)19-39(28)31(44)29(20(2)3)41-18-21(4)36-37-41/h6-8,10,16,18,20,23,26,28-29,33,42H,5,9,11-15,17,19H2,1-4H3,(H,35,43)/t23-,26+,28+,29+/m1/s1
InChIKeyVEUVPQYIXMUGOU-FWDBPZADSA-N
XLogP1.92
TPSA133.44 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.75
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (2S,4R)-N-[(1S)-1-[4-(2-ethylpyrazol-3-yl)-3-fluorophenyl]-3-piperazin-1-ylpropyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(1S)-1-[4-(2-ethylpyrazol-3-yl)-3-fluorophenyl]-3-piperazin-1-ylpropyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(1S)-1-[4-(2-ethylpyrazol-3-yl)-3-fluorophenyl]-3-piperazin-1-ylpropyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide (CID 177224472) is (2S,4R)-N-[(1S)-1-[4-(2-ethylpyrazol-3-yl)-3-fluorophenyl]-3-piperazin-1-ylpropyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(1S)-1-[4-(2-ethylpyrazol-3-yl)-3-fluorophenyl]-3-piperazin-1-ylpropyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(1S)-1-[4-(2-ethylpyrazol-3-yl)-3-fluorophenyl]-3-piperazin-1-ylpropyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide is CCn1nccc1-c1ccc([C@H](CCN2CCNCC2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)n2cc(C)nn2)cc1F.
What is the InChIKey of (2S,4R)-N-[(1S)-1-[4-(2-ethylpyrazol-3-yl)-3-fluorophenyl]-3-piperazin-1-ylpropyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide?
The InChIKey is VEUVPQYIXMUGOU-FWDBPZADSA-N. The full InChI is InChI=1S/C31H44FN9O3/c1-5-40-27(8-10-34-40)24-7-6-22(16-25(24)32)26(9-13-38-14-11-33-12-15-38)35-30(43)28-17-23(42)19-39(28)31(44)29(20(2)3)41-18-21(4)36-37-41/h6-8,10,16,18,20,23,26,28-29,33,42H,5,9,11-15,17,19H2,1-4H3,(H,35,43)/t23-,26+,28+,29+/m1/s1.
What are the key properties of (2S,4R)-N-[(1S)-1-[4-(2-ethylpyrazol-3-yl)-3-fluorophenyl]-3-piperazin-1-ylpropyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-[(1S)-1-[4-(2-ethylpyrazol-3-yl)-3-fluorophenyl]-3-piperazin-1-ylpropyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 609.75 g/mol, XLogP of 1.92, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(1S)-1-[4-(2-ethylpyrazol-3-yl)-3-fluorophenyl]-3-piperazin-1-ylpropyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 177224472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).