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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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).