3-fluoro-N-[(2S)-1-[3-methyl-5-[2-(2-methylpropyl)phenyl]phenoxy]propan-2-yl]pyridin-4-amine

C25H29FN2O — CID 10271843

IUPAC3-fluoro-N-[(2S)-1-[3-methyl-5-[2-(2-methylpropyl)phenyl]phenoxy]propan-2-yl]pyridin-4-amine
SMILESCc1cc(OC[C@H](C)Nc2ccncc2F)cc(-c2ccccc2CC(C)C)c1
InChIInChI=1S/C25H29FN2O/c1-17(2)11-20-7-5-6-8-23(20)21-12-18(3)13-22(14-21)29-16-19(4)28-25-9-10-27-15-24(25)26/h5-10,12-15,17,19H,11,16H2,1-4H3,(H,27,28)/t19-/m0/s1
InChIKeyKXCZICJTLNQSPZ-IBGZPJMESA-N
MW392.52 g/mol
LogP6.27
Rot. Bonds8

About 3-fluoro-N-[(2S)-1-[3-methyl-5-[2-(2-methylpropyl)phenyl]phenoxy]propan-2-yl]pyridin-4-amine

3-fluoro-N-[(2S)-1-[3-methyl-5-[2-(2-methylpropyl)phenyl]phenoxy]propan-2-yl]pyridin-4-amine (PubChem CID 10271843) has the molecular formula C25H29FN2O and a molecular weight of 392.52 g/mol. Its IUPAC name is 3-fluoro-N-[(2S)-1-[3-methyl-5-[2-(2-methylpropyl)phenyl]phenoxy]propan-2-yl]pyridin-4-amine.

Molecular Properties

Compound Name3-fluoro-N-[(2S)-1-[3-methyl-5-[2-(2-methylpropyl)phenyl]phenoxy]propan-2-yl]pyridin-4-amine
PubChem CID10271843
Molecular FormulaC25H29FN2O
Molecular Weight392.52 g/mol
Exact Mass392.23
IUPAC Name3-fluoro-N-[(2S)-1-[3-methyl-5-[2-(2-methylpropyl)phenyl]phenoxy]propan-2-yl]pyridin-4-amine
SMILESCc1cc(OC[C@H](C)Nc2ccncc2F)cc(-c2ccccc2CC(C)C)c1
InChIInChI=1S/C25H29FN2O/c1-17(2)11-20-7-5-6-8-23(20)21-12-18(3)13-22(14-21)29-16-19(4)28-25-9-10-27-15-24(25)26/h5-10,12-15,17,19H,11,16H2,1-4H3,(H,27,28)/t19-/m0/s1
InChIKeyKXCZICJTLNQSPZ-IBGZPJMESA-N
XLogP6.27
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.52
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(2S)-1-[3-methyl-5-[2-(2-methylpropyl)phenyl]phenoxy]propan-2-yl]pyridin-4-amine?
The IUPAC name of 3-fluoro-N-[(2S)-1-[3-methyl-5-[2-(2-methylpropyl)phenyl]phenoxy]propan-2-yl]pyridin-4-amine (CID 10271843) is 3-fluoro-N-[(2S)-1-[3-methyl-5-[2-(2-methylpropyl)phenyl]phenoxy]propan-2-yl]pyridin-4-amine.
What is the SMILES notation for 3-fluoro-N-[(2S)-1-[3-methyl-5-[2-(2-methylpropyl)phenyl]phenoxy]propan-2-yl]pyridin-4-amine?
The canonical SMILES for 3-fluoro-N-[(2S)-1-[3-methyl-5-[2-(2-methylpropyl)phenyl]phenoxy]propan-2-yl]pyridin-4-amine is Cc1cc(OC[C@H](C)Nc2ccncc2F)cc(-c2ccccc2CC(C)C)c1.
What is the InChIKey of 3-fluoro-N-[(2S)-1-[3-methyl-5-[2-(2-methylpropyl)phenyl]phenoxy]propan-2-yl]pyridin-4-amine?
The InChIKey is KXCZICJTLNQSPZ-IBGZPJMESA-N. The full InChI is InChI=1S/C25H29FN2O/c1-17(2)11-20-7-5-6-8-23(20)21-12-18(3)13-22(14-21)29-16-19(4)28-25-9-10-27-15-24(25)26/h5-10,12-15,17,19H,11,16H2,1-4H3,(H,27,28)/t19-/m0/s1.
What are the key properties of 3-fluoro-N-[(2S)-1-[3-methyl-5-[2-(2-methylpropyl)phenyl]phenoxy]propan-2-yl]pyridin-4-amine?
3-fluoro-N-[(2S)-1-[3-methyl-5-[2-(2-methylpropyl)phenyl]phenoxy]propan-2-yl]pyridin-4-amine has a molecular weight of 392.52 g/mol, XLogP of 6.27, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(2S)-1-[3-methyl-5-[2-(2-methylpropyl)phenyl]phenoxy]propan-2-yl]pyridin-4-amine is sourced from PubChem (CID 10271843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).