N-[1-[4-(3-fluoro-2-pyridinyl)phenyl]-2-hydroxyethyl]-1-formylpyrrolidine-2-carboxamide;3-methylbutan-2-amine

C24H33FN4O3 — CID 170955994

IUPACN-[1-[4-(3-fluoro-2-pyridinyl)phenyl]-2-hydroxyethyl]-1-formylpyrrolidine-2-carboxamide;3-methylbutan-2-amine
SMILESCC(C)C(C)N.O=CN1CCCC1C(=O)NC(CO)c1ccc(-c2ncccc2F)cc1
InChIInChI=1S/C19H20FN3O3.C5H13N/c20-15-3-1-9-21-18(15)14-7-5-13(6-8-14)16(11-24)22-19(26)17-4-2-10-23(17)12-25;1-4(2)5(3)6/h1,3,5-9,12,16-17,24H,2,4,10-11H2,(H,22,26);4-5H,6H2,1-3H3
InChIKeyKCAYBTPLRACTQB-UHFFFAOYSA-N
MW444.55 g/mol
LogP2.65
Rot. Bonds7

About N-[1-[4-(3-fluoro-2-pyridinyl)phenyl]-2-hydroxyethyl]-1-formylpyrrolidine-2-carboxamide;3-methylbutan-2-amine

N-[1-[4-(3-fluoro-2-pyridinyl)phenyl]-2-hydroxyethyl]-1-formylpyrrolidine-2-carboxamide;3-methylbutan-2-amine (PubChem CID 170955994) has the molecular formula C24H33FN4O3 and a molecular weight of 444.55 g/mol. Its IUPAC name is N-[1-[4-(3-fluoro-2-pyridinyl)phenyl]-2-hydroxyethyl]-1-formylpyrrolidine-2-carboxamide;3-methylbutan-2-amine.

Molecular Properties

Compound NameN-[1-[4-(3-fluoro-2-pyridinyl)phenyl]-2-hydroxyethyl]-1-formylpyrrolidine-2-carboxamide;3-methylbutan-2-amine
PubChem CID170955994
Molecular FormulaC24H33FN4O3
Molecular Weight444.55 g/mol
Exact Mass444.25
IUPAC NameN-[1-[4-(3-fluoro-2-pyridinyl)phenyl]-2-hydroxyethyl]-1-formylpyrrolidine-2-carboxamide;3-methylbutan-2-amine
SMILESCC(C)C(C)N.O=CN1CCCC1C(=O)NC(CO)c1ccc(-c2ncccc2F)cc1
InChIInChI=1S/C19H20FN3O3.C5H13N/c20-15-3-1-9-21-18(15)14-7-5-13(6-8-14)16(11-24)22-19(26)17-4-2-10-23(17)12-25;1-4(2)5(3)6/h1,3,5-9,12,16-17,24H,2,4,10-11H2,(H,22,26);4-5H,6H2,1-3H3
InChIKeyKCAYBTPLRACTQB-UHFFFAOYSA-N
XLogP2.65
TPSA108.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-[1-[4-(2,3-difluorophenyl)phenyl]-2-hydroxyethyl]-1-formylpyrrolidine-2-carboxamide
CID 170956165
1-formyl-N-[2-hydroxy-1-[4-(4-methyl-3-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 170954715
(2S)-N-[(1R)-1-[4-(3-chloro-2-pyridinyl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-[ethenyl(methyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 174309838
1-(2-amino-3-methylbutanoyl)-N-[1-[4-(2-chloro-3-pyridinyl)phenyl]-2-hydroxyethyl]pyrrolidine-2-carboxamide
CID 170956229
(2S,4R)-1-[(2S)-2-azido-3-methylbutanoyl]-N-[(1R)-1-[4-(3-fluoro-2-pyridinyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 175991822
(2S)-N-[(1R)-1-[4-(2,3-difluorophenyl)phenyl]-2-hydroxyethyl]-1-[(2S)-3-methyl-2-(4-methylimidazol-1-yl)butanoyl]pyrrolidine-2-carboxamide
CID 170955144
[(2S)-2-[[(2S)-1-formylpiperidine-2-carbonyl]amino]-2-phenylethyl] acetate
CID 71545477
1-formyl-N-[1-[4-(3-methyl-1,2-oxazol-4-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 163393014
2,2-dimethylpropan-1-amine;1-formyl-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 142464569
tert-butyl N-[1-[2-[[1-[4-(3-fluoro-4-pyridinyl)phenyl]-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 170955918
(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 166535598
(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(1R)-1-[4-(1,6-didehydropyrimidin-1-ium-5-yl)phenyl]-2-hydroxyethyl]pyrrolidine-2-carboxamide
CID 170955749

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(3-fluoro-2-pyridinyl)phenyl]-2-hydroxyethyl]-1-formylpyrrolidine-2-carboxamide;3-methylbutan-2-amine?
The IUPAC name of N-[1-[4-(3-fluoro-2-pyridinyl)phenyl]-2-hydroxyethyl]-1-formylpyrrolidine-2-carboxamide;3-methylbutan-2-amine (CID 170955994) is N-[1-[4-(3-fluoro-2-pyridinyl)phenyl]-2-hydroxyethyl]-1-formylpyrrolidine-2-carboxamide;3-methylbutan-2-amine.
What is the SMILES notation for N-[1-[4-(3-fluoro-2-pyridinyl)phenyl]-2-hydroxyethyl]-1-formylpyrrolidine-2-carboxamide;3-methylbutan-2-amine?
The canonical SMILES for N-[1-[4-(3-fluoro-2-pyridinyl)phenyl]-2-hydroxyethyl]-1-formylpyrrolidine-2-carboxamide;3-methylbutan-2-amine is CC(C)C(C)N.O=CN1CCCC1C(=O)NC(CO)c1ccc(-c2ncccc2F)cc1.
What is the InChIKey of N-[1-[4-(3-fluoro-2-pyridinyl)phenyl]-2-hydroxyethyl]-1-formylpyrrolidine-2-carboxamide;3-methylbutan-2-amine?
The InChIKey is KCAYBTPLRACTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O3.C5H13N/c20-15-3-1-9-21-18(15)14-7-5-13(6-8-14)16(11-24)22-19(26)17-4-2-10-23(17)12-25;1-4(2)5(3)6/h1,3,5-9,12,16-17,24H,2,4,10-11H2,(H,22,26);4-5H,6H2,1-3H3.
What are the key properties of N-[1-[4-(3-fluoro-2-pyridinyl)phenyl]-2-hydroxyethyl]-1-formylpyrrolidine-2-carboxamide;3-methylbutan-2-amine?
N-[1-[4-(3-fluoro-2-pyridinyl)phenyl]-2-hydroxyethyl]-1-formylpyrrolidine-2-carboxamide;3-methylbutan-2-amine has a molecular weight of 444.55 g/mol, XLogP of 2.65, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(3-fluoro-2-pyridinyl)phenyl]-2-hydroxyethyl]-1-formylpyrrolidine-2-carboxamide;3-methylbutan-2-amine is sourced from PubChem (CID 170955994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).