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

C22H21FN4O2 — CID 95123144

IUPAC(6-amino-3-pyridinyl)-[(3S)-3-[2-[4-fluoro-3-(hydroxymethyl)phenyl]-4-pyridinyl]pyrrolidin-1-yl]methanone
SMILESNc1ccc(C(=O)N2CC[C@@H](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)/t17-/m1/s1
InChIKeyCYDOTTJCTGMRTM-QGZVFWFLSA-N
MW392.43 g/mol
LogP2.99
Rot. Bonds4

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

(6-amino-3-pyridinyl)-[(3S)-3-[2-[4-fluoro-3-(hydroxymethyl)phenyl]-4-pyridinyl]pyrrolidin-1-yl]methanone (PubChem CID 95123144) has the molecular formula C22H21FN4O2 and a molecular weight of 392.43 g/mol. Its IUPAC name is (6-amino-3-pyridinyl)-[(3S)-3-[2-[4-fluoro-3-(hydroxymethyl)phenyl]-4-pyridinyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(6-amino-3-pyridinyl)-[(3S)-3-[2-[4-fluoro-3-(hydroxymethyl)phenyl]-4-pyridinyl]pyrrolidin-1-yl]methanone
PubChem CID95123144
Molecular FormulaC22H21FN4O2
Molecular Weight392.43 g/mol
Exact Mass392.16
IUPAC Name(6-amino-3-pyridinyl)-[(3S)-3-[2-[4-fluoro-3-(hydroxymethyl)phenyl]-4-pyridinyl]pyrrolidin-1-yl]methanone
SMILESNc1ccc(C(=O)N2CC[C@@H](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)/t17-/m1/s1
InChIKeyCYDOTTJCTGMRTM-QGZVFWFLSA-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

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Frequently Asked Questions

What is the IUPAC name of (6-amino-3-pyridinyl)-[(3S)-3-[2-[4-fluoro-3-(hydroxymethyl)phenyl]-4-pyridinyl]pyrrolidin-1-yl]methanone?
The IUPAC name of (6-amino-3-pyridinyl)-[(3S)-3-[2-[4-fluoro-3-(hydroxymethyl)phenyl]-4-pyridinyl]pyrrolidin-1-yl]methanone (CID 95123144) is (6-amino-3-pyridinyl)-[(3S)-3-[2-[4-fluoro-3-(hydroxymethyl)phenyl]-4-pyridinyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (6-amino-3-pyridinyl)-[(3S)-3-[2-[4-fluoro-3-(hydroxymethyl)phenyl]-4-pyridinyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (6-amino-3-pyridinyl)-[(3S)-3-[2-[4-fluoro-3-(hydroxymethyl)phenyl]-4-pyridinyl]pyrrolidin-1-yl]methanone is Nc1ccc(C(=O)N2CC[C@@H](c3ccnc(-c4ccc(F)c(CO)c4)c3)C2)cn1.
What is the InChIKey of (6-amino-3-pyridinyl)-[(3S)-3-[2-[4-fluoro-3-(hydroxymethyl)phenyl]-4-pyridinyl]pyrrolidin-1-yl]methanone?
The InChIKey is CYDOTTJCTGMRTM-QGZVFWFLSA-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)/t17-/m1/s1.
What are the key properties of (6-amino-3-pyridinyl)-[(3S)-3-[2-[4-fluoro-3-(hydroxymethyl)phenyl]-4-pyridinyl]pyrrolidin-1-yl]methanone?
(6-amino-3-pyridinyl)-[(3S)-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)-[(3S)-3-[2-[4-fluoro-3-(hydroxymethyl)phenyl]-4-pyridinyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 95123144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).