(2S)-1-(2-acetamidoacetyl)-N-[(4-cyclopropyl-3-fluorophenyl)-(1H-pyrazol-5-yl)methyl]pyrrolidine-2-carboxamide

C22H26FN5O3 — CID 165140442

IUPAC(2S)-1-(2-acetamidoacetyl)-N-[(4-cyclopropyl-3-fluorophenyl)-(1H-pyrazol-5-yl)methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)NCC(=O)N1CCC[C@H]1C(=O)NC(c1ccc(C2CC2)c(F)c1)c1ccn[nH]1
InChIInChI=1S/C22H26FN5O3/c1-13(29)24-12-20(30)28-10-2-3-19(28)22(31)26-21(18-8-9-25-27-18)15-6-7-16(14-4-5-14)17(23)11-15/h6-9,11,14,19,21H,2-5,10,12H2,1H3,(H,24,29)(H,25,27)(H,26,31)/t19-,21?/m0/s1
InChIKeyUMWNLWDNMLLKAV-ZQRQZVKFSA-N
MW427.48 g/mol
LogP1.76
Rot. Bonds7

About (2S)-1-(2-acetamidoacetyl)-N-[(4-cyclopropyl-3-fluorophenyl)-(1H-pyrazol-5-yl)methyl]pyrrolidine-2-carboxamide

(2S)-1-(2-acetamidoacetyl)-N-[(4-cyclopropyl-3-fluorophenyl)-(1H-pyrazol-5-yl)methyl]pyrrolidine-2-carboxamide (PubChem CID 165140442) has the molecular formula C22H26FN5O3 and a molecular weight of 427.48 g/mol. Its IUPAC name is (2S)-1-(2-acetamidoacetyl)-N-[(4-cyclopropyl-3-fluorophenyl)-(1H-pyrazol-5-yl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(2-acetamidoacetyl)-N-[(4-cyclopropyl-3-fluorophenyl)-(1H-pyrazol-5-yl)methyl]pyrrolidine-2-carboxamide
PubChem CID165140442
Molecular FormulaC22H26FN5O3
Molecular Weight427.48 g/mol
Exact Mass427.20
IUPAC Name(2S)-1-(2-acetamidoacetyl)-N-[(4-cyclopropyl-3-fluorophenyl)-(1H-pyrazol-5-yl)methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)NCC(=O)N1CCC[C@H]1C(=O)NC(c1ccc(C2CC2)c(F)c1)c1ccn[nH]1
InChIInChI=1S/C22H26FN5O3/c1-13(29)24-12-20(30)28-10-2-3-19(28)22(31)26-21(18-8-9-25-27-18)15-6-7-16(14-4-5-14)17(23)11-15/h6-9,11,14,19,21H,2-5,10,12H2,1H3,(H,24,29)(H,25,27)(H,26,31)/t19-,21?/m0/s1
InChIKeyUMWNLWDNMLLKAV-ZQRQZVKFSA-N
XLogP1.76
TPSA107.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-acetamidoacetyl)-N-[(4-cyclopropyl-3-fluorophenyl)-(1H-pyrazol-5-yl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(2-acetamidoacetyl)-N-[(4-cyclopropyl-3-fluorophenyl)-(1H-pyrazol-5-yl)methyl]pyrrolidine-2-carboxamide (CID 165140442) is (2S)-1-(2-acetamidoacetyl)-N-[(4-cyclopropyl-3-fluorophenyl)-(1H-pyrazol-5-yl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(2-acetamidoacetyl)-N-[(4-cyclopropyl-3-fluorophenyl)-(1H-pyrazol-5-yl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(2-acetamidoacetyl)-N-[(4-cyclopropyl-3-fluorophenyl)-(1H-pyrazol-5-yl)methyl]pyrrolidine-2-carboxamide is CC(=O)NCC(=O)N1CCC[C@H]1C(=O)NC(c1ccc(C2CC2)c(F)c1)c1ccn[nH]1.
What is the InChIKey of (2S)-1-(2-acetamidoacetyl)-N-[(4-cyclopropyl-3-fluorophenyl)-(1H-pyrazol-5-yl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is UMWNLWDNMLLKAV-ZQRQZVKFSA-N. The full InChI is InChI=1S/C22H26FN5O3/c1-13(29)24-12-20(30)28-10-2-3-19(28)22(31)26-21(18-8-9-25-27-18)15-6-7-16(14-4-5-14)17(23)11-15/h6-9,11,14,19,21H,2-5,10,12H2,1H3,(H,24,29)(H,25,27)(H,26,31)/t19-,21?/m0/s1.
What are the key properties of (2S)-1-(2-acetamidoacetyl)-N-[(4-cyclopropyl-3-fluorophenyl)-(1H-pyrazol-5-yl)methyl]pyrrolidine-2-carboxamide?
(2S)-1-(2-acetamidoacetyl)-N-[(4-cyclopropyl-3-fluorophenyl)-(1H-pyrazol-5-yl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 427.48 g/mol, XLogP of 1.76, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-acetamidoacetyl)-N-[(4-cyclopropyl-3-fluorophenyl)-(1H-pyrazol-5-yl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165140442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).