(2R,4R)-N-[5-[(3S)-3-amino-3-cyclopropyl-3-pyridin-2-ylpropyl]-2-fluorophenyl]-4-hydroxypyrrolidine-2-carboxamide

C22H27FN4O2 — CID 135281841

IUPAC(2R,4R)-N-[5-[(3S)-3-amino-3-cyclopropyl-3-pyridin-2-ylpropyl]-2-fluorophenyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESN[C@](CCc1ccc(F)c(NC(=O)[C@H]2C[C@@H](O)CN2)c1)(c1ccccn1)C1CC1
InChIInChI=1S/C22H27FN4O2/c23-17-7-4-14(11-18(17)27-21(29)19-12-16(28)13-26-19)8-9-22(24,15-5-6-15)20-3-1-2-10-25-20/h1-4,7,10-11,15-16,19,26,28H,5-6,8-9,12-13,24H2,(H,27,29)/t16-,19-,22+/m1/s1
InChIKeyBLDRNIBUCRREGL-PERKRYKHSA-N
MW398.48 g/mol
LogP2.08
Rot. Bonds7

About (2R,4R)-N-[5-[(3S)-3-amino-3-cyclopropyl-3-pyridin-2-ylpropyl]-2-fluorophenyl]-4-hydroxypyrrolidine-2-carboxamide

(2R,4R)-N-[5-[(3S)-3-amino-3-cyclopropyl-3-pyridin-2-ylpropyl]-2-fluorophenyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 135281841) has the molecular formula C22H27FN4O2 and a molecular weight of 398.48 g/mol. Its IUPAC name is (2R,4R)-N-[5-[(3S)-3-amino-3-cyclopropyl-3-pyridin-2-ylpropyl]-2-fluorophenyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4R)-N-[5-[(3S)-3-amino-3-cyclopropyl-3-pyridin-2-ylpropyl]-2-fluorophenyl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID135281841
Molecular FormulaC22H27FN4O2
Molecular Weight398.48 g/mol
Exact Mass398.21
IUPAC Name(2R,4R)-N-[5-[(3S)-3-amino-3-cyclopropyl-3-pyridin-2-ylpropyl]-2-fluorophenyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESN[C@](CCc1ccc(F)c(NC(=O)[C@H]2C[C@@H](O)CN2)c1)(c1ccccn1)C1CC1
InChIInChI=1S/C22H27FN4O2/c23-17-7-4-14(11-18(17)27-21(29)19-12-16(28)13-26-19)8-9-22(24,15-5-6-15)20-3-1-2-10-25-20/h1-4,7,10-11,15-16,19,26,28H,5-6,8-9,12-13,24H2,(H,27,29)/t16-,19-,22+/m1/s1
InChIKeyBLDRNIBUCRREGL-PERKRYKHSA-N
XLogP2.08
TPSA100.27 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 52.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,4R)-N-[5-[(3-cyanophenyl)methyl]-2-fluorophenyl]-4-hydroxypyrrolidine-2-carboxamide
CID 167135763
methyl 4-fluoro-3-[(4-hydroxypyrrolidine-2-carbonyl)amino]benzoate
CID 43703157
4-hydroxy-N-[4-(3,3,3-trifluoropropyl)phenyl]pyrrolidine-2-carboxamide
CID 119808841
4-hydroxy-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 43120836
N-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-4-hydroxypyrrolidine-2-carboxamide;dihydrochloride
CID 119898286
N-[2-(3-fluorophenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 43566272
N-(2-chloro-4-fluorophenyl)-4-hydroxypyrrolidine-2-carboxamide
CID 43150554
(2R,4R)-N-[(4-fluoro-3-methylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 124587754
N-(5-chloro-2-ethoxyphenyl)-4-hydroxypyrrolidine-2-carboxamide
CID 54862651
N-(2,4-dimethylphenyl)-4-hydroxypyrrolidine-2-carboxamide
CID 43120810
(2S,4S)-N-(5-fluoro-1,3-thiazol-2-yl)-4-hydroxypyrrolidine-2-carboxamide
CID 59436460
N-(2-fluoro-5-methylphenyl)-5-(trifluoromethyl)piperidine-2-carboxamide
CID 114908610

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-N-[5-[(3S)-3-amino-3-cyclopropyl-3-pyridin-2-ylpropyl]-2-fluorophenyl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2R,4R)-N-[5-[(3S)-3-amino-3-cyclopropyl-3-pyridin-2-ylpropyl]-2-fluorophenyl]-4-hydroxypyrrolidine-2-carboxamide (CID 135281841) is (2R,4R)-N-[5-[(3S)-3-amino-3-cyclopropyl-3-pyridin-2-ylpropyl]-2-fluorophenyl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4R)-N-[5-[(3S)-3-amino-3-cyclopropyl-3-pyridin-2-ylpropyl]-2-fluorophenyl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4R)-N-[5-[(3S)-3-amino-3-cyclopropyl-3-pyridin-2-ylpropyl]-2-fluorophenyl]-4-hydroxypyrrolidine-2-carboxamide is N[C@](CCc1ccc(F)c(NC(=O)[C@H]2C[C@@H](O)CN2)c1)(c1ccccn1)C1CC1.
What is the InChIKey of (2R,4R)-N-[5-[(3S)-3-amino-3-cyclopropyl-3-pyridin-2-ylpropyl]-2-fluorophenyl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is BLDRNIBUCRREGL-PERKRYKHSA-N. The full InChI is InChI=1S/C22H27FN4O2/c23-17-7-4-14(11-18(17)27-21(29)19-12-16(28)13-26-19)8-9-22(24,15-5-6-15)20-3-1-2-10-25-20/h1-4,7,10-11,15-16,19,26,28H,5-6,8-9,12-13,24H2,(H,27,29)/t16-,19-,22+/m1/s1.
What are the key properties of (2R,4R)-N-[5-[(3S)-3-amino-3-cyclopropyl-3-pyridin-2-ylpropyl]-2-fluorophenyl]-4-hydroxypyrrolidine-2-carboxamide?
(2R,4R)-N-[5-[(3S)-3-amino-3-cyclopropyl-3-pyridin-2-ylpropyl]-2-fluorophenyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 398.48 g/mol, XLogP of 2.08, 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-[(3S)-3-amino-3-cyclopropyl-3-pyridin-2-ylpropyl]-2-fluorophenyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 135281841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).