(2R,4R)-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxypyrrolidine-2-carboxamide

C24H27FN4O2 — CID 135281718

IUPAC(2R,4R)-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESN#Cc1cccc(C(N)(CCC2CC2)c2ccc(F)c(NC(=O)[C@H]3C[C@@H](O)CN3)c2)c1
InChIInChI=1S/C24H27FN4O2/c25-20-7-6-18(11-21(20)29-23(31)22-12-19(30)14-28-22)24(27,9-8-15-4-5-15)17-3-1-2-16(10-17)13-26/h1-3,6-7,10-11,15,19,22,28,30H,4-5,8-9,12,14,27H2,(H,29,31)/t19-,22-,24?/m1/s1
InChIKeyJVKZPWUYZLZIQN-NKHNCIPHSA-N
MW422.50 g/mol
LogP2.75
Rot. Bonds7

About (2R,4R)-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxypyrrolidine-2-carboxamide

(2R,4R)-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 135281718) has the molecular formula C24H27FN4O2 and a molecular weight of 422.50 g/mol. Its IUPAC name is (2R,4R)-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4R)-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID135281718
Molecular FormulaC24H27FN4O2
Molecular Weight422.50 g/mol
Exact Mass422.21
IUPAC Name(2R,4R)-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESN#Cc1cccc(C(N)(CCC2CC2)c2ccc(F)c(NC(=O)[C@H]3C[C@@H](O)CN3)c2)c1
InChIInChI=1S/C24H27FN4O2/c25-20-7-6-18(11-21(20)29-23(31)22-12-19(30)14-28-22)24(27,9-8-15-4-5-15)17-3-1-2-16(10-17)13-26/h1-3,6-7,10-11,15,19,22,28,30H,4-5,8-9,12,14,27H2,(H,29,31)/t19-,22-,24?/m1/s1
InChIKeyJVKZPWUYZLZIQN-NKHNCIPHSA-N
XLogP2.75
TPSA111.17 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2R,4R)-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxypyrrolidine-2-carboxamide (CID 135281718) is (2R,4R)-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4R)-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4R)-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxypyrrolidine-2-carboxamide is N#Cc1cccc(C(N)(CCC2CC2)c2ccc(F)c(NC(=O)[C@H]3C[C@@H](O)CN3)c2)c1.
What is the InChIKey of (2R,4R)-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is JVKZPWUYZLZIQN-NKHNCIPHSA-N. The full InChI is InChI=1S/C24H27FN4O2/c25-20-7-6-18(11-21(20)29-23(31)22-12-19(30)14-28-22)24(27,9-8-15-4-5-15)17-3-1-2-16(10-17)13-26/h1-3,6-7,10-11,15,19,22,28,30H,4-5,8-9,12,14,27H2,(H,29,31)/t19-,22-,24?/m1/s1.
What are the key properties of (2R,4R)-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxypyrrolidine-2-carboxamide?
(2R,4R)-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 422.50 g/mol, XLogP of 2.75, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 135281718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).