N-[2-[2-(3-fluorophenyl)ethylamino]-6-[(3S)-3-hydroxypiperidin-1-yl]-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide

C25H28FN5O2 — CID 87302384

IUPACN-[2-[2-(3-fluorophenyl)ethylamino]-6-[(3S)-3-hydroxypiperidin-1-yl]-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide
SMILESO=CN(Cc1cccnc1)c1ccc(N2CCC[C@H](O)C2)nc1NCCc1cccc(F)c1
InChIInChI=1S/C25H28FN5O2/c26-21-6-1-4-19(14-21)10-12-28-25-23(31(18-32)16-20-5-2-11-27-15-20)8-9-24(29-25)30-13-3-7-22(33)17-30/h1-2,4-6,8-9,11,14-15,18,22,33H,3,7,10,12-13,16-17H2,(H,28,29)/t22-/m0/s1
InChIKeyMRXDWYRKNBKTDW-QFIPXVFZSA-N
MW449.53 g/mol
LogP3.39
Rot. Bonds9

About N-[2-[2-(3-fluorophenyl)ethylamino]-6-[(3S)-3-hydroxypiperidin-1-yl]-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide

N-[2-[2-(3-fluorophenyl)ethylamino]-6-[(3S)-3-hydroxypiperidin-1-yl]-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide (PubChem CID 87302384) has the molecular formula C25H28FN5O2 and a molecular weight of 449.53 g/mol. Its IUPAC name is N-[2-[2-(3-fluorophenyl)ethylamino]-6-[(3S)-3-hydroxypiperidin-1-yl]-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide.

Molecular Properties

Compound NameN-[2-[2-(3-fluorophenyl)ethylamino]-6-[(3S)-3-hydroxypiperidin-1-yl]-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide
PubChem CID87302384
Molecular FormulaC25H28FN5O2
Molecular Weight449.53 g/mol
Exact Mass449.22
IUPAC NameN-[2-[2-(3-fluorophenyl)ethylamino]-6-[(3S)-3-hydroxypiperidin-1-yl]-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide
SMILESO=CN(Cc1cccnc1)c1ccc(N2CCC[C@H](O)C2)nc1NCCc1cccc(F)c1
InChIInChI=1S/C25H28FN5O2/c26-21-6-1-4-19(14-21)10-12-28-25-23(31(18-32)16-20-5-2-11-27-15-20)8-9-24(29-25)30-13-3-7-22(33)17-30/h1-2,4-6,8-9,11,14-15,18,22,33H,3,7,10,12-13,16-17H2,(H,28,29)/t22-/m0/s1
InChIKeyMRXDWYRKNBKTDW-QFIPXVFZSA-N
XLogP3.39
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[2-[2-(3-fluorophenyl)ethylamino]-6-[(3S)-3-hydroxypiperidin-1-yl]-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide?
The IUPAC name of N-[2-[2-(3-fluorophenyl)ethylamino]-6-[(3S)-3-hydroxypiperidin-1-yl]-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide (CID 87302384) is N-[2-[2-(3-fluorophenyl)ethylamino]-6-[(3S)-3-hydroxypiperidin-1-yl]-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide.
What is the SMILES notation for N-[2-[2-(3-fluorophenyl)ethylamino]-6-[(3S)-3-hydroxypiperidin-1-yl]-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide?
The canonical SMILES for N-[2-[2-(3-fluorophenyl)ethylamino]-6-[(3S)-3-hydroxypiperidin-1-yl]-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide is O=CN(Cc1cccnc1)c1ccc(N2CCC[C@H](O)C2)nc1NCCc1cccc(F)c1.
What is the InChIKey of N-[2-[2-(3-fluorophenyl)ethylamino]-6-[(3S)-3-hydroxypiperidin-1-yl]-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide?
The InChIKey is MRXDWYRKNBKTDW-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H28FN5O2/c26-21-6-1-4-19(14-21)10-12-28-25-23(31(18-32)16-20-5-2-11-27-15-20)8-9-24(29-25)30-13-3-7-22(33)17-30/h1-2,4-6,8-9,11,14-15,18,22,33H,3,7,10,12-13,16-17H2,(H,28,29)/t22-/m0/s1.
What are the key properties of N-[2-[2-(3-fluorophenyl)ethylamino]-6-[(3S)-3-hydroxypiperidin-1-yl]-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide?
N-[2-[2-(3-fluorophenyl)ethylamino]-6-[(3S)-3-hydroxypiperidin-1-yl]-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide has a molecular weight of 449.53 g/mol, XLogP of 3.39, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(3-fluorophenyl)ethylamino]-6-[(3S)-3-hydroxypiperidin-1-yl]-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide is sourced from PubChem (CID 87302384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).