(6-amino-3-pyridinyl)-[3-[2-[4-fluoro-3-(hydroxymethyl)phenyl]-4-pyridinyl]pyrrolidin-1-yl]methanone

C22H21FN4O2 — CID 50955648

IUPAC(6-amino-3-pyridinyl)-[3-[2-[4-fluoro-3-(hydroxymethyl)phenyl]-4-pyridinyl]pyrrolidin-1-yl]methanone
SMILESNc1ccc(C(=O)N2CCC(c3ccnc(-c4ccc(F)c(CO)c4)c3)C2)cn1
InChIInChI=1S/C22H21FN4O2/c23-19-3-1-15(9-18(19)13-28)20-10-14(5-7-25-20)17-6-8-27(12-17)22(29)16-2-4-21(24)26-11-16/h1-5,7,9-11,17,28H,6,8,12-13H2,(H2,24,26)
InChIKeyCYDOTTJCTGMRTM-UHFFFAOYSA-N
MW392.43 g/mol
LogP2.99
Rot. Bonds4

About (6-amino-3-pyridinyl)-[3-[2-[4-fluoro-3-(hydroxymethyl)phenyl]-4-pyridinyl]pyrrolidin-1-yl]methanone

(6-amino-3-pyridinyl)-[3-[2-[4-fluoro-3-(hydroxymethyl)phenyl]-4-pyridinyl]pyrrolidin-1-yl]methanone (PubChem CID 50955648) has the molecular formula C22H21FN4O2 and a molecular weight of 392.43 g/mol. Its IUPAC name is (6-amino-3-pyridinyl)-[3-[2-[4-fluoro-3-(hydroxymethyl)phenyl]-4-pyridinyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(6-amino-3-pyridinyl)-[3-[2-[4-fluoro-3-(hydroxymethyl)phenyl]-4-pyridinyl]pyrrolidin-1-yl]methanone
PubChem CID50955648
Molecular FormulaC22H21FN4O2
Molecular Weight392.43 g/mol
Exact Mass392.16
IUPAC Name(6-amino-3-pyridinyl)-[3-[2-[4-fluoro-3-(hydroxymethyl)phenyl]-4-pyridinyl]pyrrolidin-1-yl]methanone
SMILESNc1ccc(C(=O)N2CCC(c3ccnc(-c4ccc(F)c(CO)c4)c3)C2)cn1
InChIInChI=1S/C22H21FN4O2/c23-19-3-1-15(9-18(19)13-28)20-10-14(5-7-25-20)17-6-8-27(12-17)22(29)16-2-4-21(24)26-11-16/h1-5,7,9-11,17,28H,6,8,12-13H2,(H2,24,26)
InChIKeyCYDOTTJCTGMRTM-UHFFFAOYSA-N
XLogP2.99
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (6-amino-3-pyridinyl)-[3-[2-[4-fluoro-3-(hydroxymethyl)phenyl]-4-pyridinyl]pyrrolidin-1-yl]methanone with MolForge

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Related Compounds

N-benzyl-6-[3-[[4-(hydroxymethyl)-2-methylbenzoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide
CID 57748450
US10570118, Example 37
CID 130249544
3-[6-Amino-5-(pyridin-4-ylcarbamoyl)-pyridin-3-yl]-benzoic acid
CID 71060773
US10125118, Example 321
CID 126644602
US10125118, Example 269
CID 126644691
N-(3-(1-hydroxyethyl)phenyl)-2-(pyridin-4-ylmethylamino)nicotinamide
CID 44443811
6-amino-6''-(2-hydroxy-2-(3-(trifluoromethyl) phenyl)acetamido)-N-isopropyl-4''-methyl-[3,3''-bipyridine]-5-carboxamide
CID 156130228
6-[4-fluoro-3-(hydroxymethyl)phenyl]-N-(3-pyridin-2-ylpropyl)nicotinamide
CID 56754751
(2-Fluoro-5-{5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-YL]pyridin-2-YL}phenyl)methanol
CID 56883177
(3-{5-[3-(2-Fluorophenyl)-1,2,4-oxadiazol-5-YL]pyridin-2-YL}phenyl)methanol
CID 56900952
N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide
CID 10227079
methyl N-[(4S)-4-[(3R)-1-(6-aminopyridine-3-carbonyl)piperidin-3-yl]-4-[3-fluoro-2-(3-fluoro-5-methylphenyl)phenyl]-4-hydroxybutyl]carbamate
CID 25057197

Frequently Asked Questions

What is the IUPAC name of (6-amino-3-pyridinyl)-[3-[2-[4-fluoro-3-(hydroxymethyl)phenyl]-4-pyridinyl]pyrrolidin-1-yl]methanone?
The IUPAC name of (6-amino-3-pyridinyl)-[3-[2-[4-fluoro-3-(hydroxymethyl)phenyl]-4-pyridinyl]pyrrolidin-1-yl]methanone (CID 50955648) is (6-amino-3-pyridinyl)-[3-[2-[4-fluoro-3-(hydroxymethyl)phenyl]-4-pyridinyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (6-amino-3-pyridinyl)-[3-[2-[4-fluoro-3-(hydroxymethyl)phenyl]-4-pyridinyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (6-amino-3-pyridinyl)-[3-[2-[4-fluoro-3-(hydroxymethyl)phenyl]-4-pyridinyl]pyrrolidin-1-yl]methanone is Nc1ccc(C(=O)N2CCC(c3ccnc(-c4ccc(F)c(CO)c4)c3)C2)cn1.
What is the InChIKey of (6-amino-3-pyridinyl)-[3-[2-[4-fluoro-3-(hydroxymethyl)phenyl]-4-pyridinyl]pyrrolidin-1-yl]methanone?
The InChIKey is CYDOTTJCTGMRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2/c23-19-3-1-15(9-18(19)13-28)20-10-14(5-7-25-20)17-6-8-27(12-17)22(29)16-2-4-21(24)26-11-16/h1-5,7,9-11,17,28H,6,8,12-13H2,(H2,24,26).
What are the key properties of (6-amino-3-pyridinyl)-[3-[2-[4-fluoro-3-(hydroxymethyl)phenyl]-4-pyridinyl]pyrrolidin-1-yl]methanone?
(6-amino-3-pyridinyl)-[3-[2-[4-fluoro-3-(hydroxymethyl)phenyl]-4-pyridinyl]pyrrolidin-1-yl]methanone has a molecular weight of 392.43 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-amino-3-pyridinyl)-[3-[2-[4-fluoro-3-(hydroxymethyl)phenyl]-4-pyridinyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 50955648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).