N-[(1S)-1-(4-fluorophenyl)ethyl]-5-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]pyridin-2-amine

C26H24FN3O — CID 56669957

IUPACN-[(1S)-1-(4-fluorophenyl)ethyl]-5-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]pyridin-2-amine
SMILESCOc1cc(-c2ccc(N[C@@H](C)c3ccc(F)cc3)nc2)ccc1-c1ccnc(C)c1
InChIInChI=1S/C26H24FN3O/c1-17-14-21(12-13-28-17)24-10-6-20(15-25(24)31-3)22-7-11-26(29-16-22)30-18(2)19-4-8-23(27)9-5-19/h4-16,18H,1-3H3,(H,29,30)/t18-/m0/s1
InChIKeyOHVTZEBCMPVYRS-SFHVURJKSA-N
MW413.50 g/mol
LogP6.44
Rot. Bonds6

About N-[(1S)-1-(4-fluorophenyl)ethyl]-5-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]pyridin-2-amine

N-[(1S)-1-(4-fluorophenyl)ethyl]-5-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]pyridin-2-amine (PubChem CID 56669957) has the molecular formula C26H24FN3O and a molecular weight of 413.50 g/mol. Its IUPAC name is N-[(1S)-1-(4-fluorophenyl)ethyl]-5-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]pyridin-2-amine.

Molecular Properties

Compound NameN-[(1S)-1-(4-fluorophenyl)ethyl]-5-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]pyridin-2-amine
PubChem CID56669957
Molecular FormulaC26H24FN3O
Molecular Weight413.50 g/mol
Exact Mass413.19
IUPAC NameN-[(1S)-1-(4-fluorophenyl)ethyl]-5-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]pyridin-2-amine
SMILESCOc1cc(-c2ccc(N[C@@H](C)c3ccc(F)cc3)nc2)ccc1-c1ccnc(C)c1
InChIInChI=1S/C26H24FN3O/c1-17-14-21(12-13-28-17)24-10-6-20(15-25(24)31-3)22-7-11-26(29-16-22)30-18(2)19-4-8-23(27)9-5-19/h4-16,18H,1-3H3,(H,29,30)/t18-/m0/s1
InChIKeyOHVTZEBCMPVYRS-SFHVURJKSA-N
XLogP6.44
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.50
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-fluorophenyl)ethyl]-5-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]pyridin-2-amine?
The IUPAC name of N-[(1S)-1-(4-fluorophenyl)ethyl]-5-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]pyridin-2-amine (CID 56669957) is N-[(1S)-1-(4-fluorophenyl)ethyl]-5-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]pyridin-2-amine.
What is the SMILES notation for N-[(1S)-1-(4-fluorophenyl)ethyl]-5-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]pyridin-2-amine?
The canonical SMILES for N-[(1S)-1-(4-fluorophenyl)ethyl]-5-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]pyridin-2-amine is COc1cc(-c2ccc(N[C@@H](C)c3ccc(F)cc3)nc2)ccc1-c1ccnc(C)c1.
What is the InChIKey of N-[(1S)-1-(4-fluorophenyl)ethyl]-5-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]pyridin-2-amine?
The InChIKey is OHVTZEBCMPVYRS-SFHVURJKSA-N. The full InChI is InChI=1S/C26H24FN3O/c1-17-14-21(12-13-28-17)24-10-6-20(15-25(24)31-3)22-7-11-26(29-16-22)30-18(2)19-4-8-23(27)9-5-19/h4-16,18H,1-3H3,(H,29,30)/t18-/m0/s1.
What are the key properties of N-[(1S)-1-(4-fluorophenyl)ethyl]-5-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]pyridin-2-amine?
N-[(1S)-1-(4-fluorophenyl)ethyl]-5-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]pyridin-2-amine has a molecular weight of 413.50 g/mol, XLogP of 6.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-fluorophenyl)ethyl]-5-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]pyridin-2-amine is sourced from PubChem (CID 56669957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).