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

C24H23FN4O — CID 54764004

IUPACN-[(1S)-1-(4-fluorophenyl)ethyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyridin-2-amine
SMILESCOc1cc(-c2ccc(N[C@@H](C)c3ccc(F)cc3)nc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C24H23FN4O/c1-16-14-29(15-27-16)22-10-6-19(12-23(22)30-3)20-7-11-24(26-13-20)28-17(2)18-4-8-21(25)9-5-18/h4-15,17H,1-3H3,(H,26,28)/t17-/m0/s1
InChIKeyBXAPMBNECRYOIY-KRWDZBQOSA-N
MW402.47 g/mol
LogP5.56
Rot. Bonds6

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

N-[(1S)-1-(4-fluorophenyl)ethyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyridin-2-amine (PubChem CID 54764004) has the molecular formula C24H23FN4O and a molecular weight of 402.47 g/mol. Its IUPAC name is N-[(1S)-1-(4-fluorophenyl)ethyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyridin-2-amine.

Molecular Properties

Compound NameN-[(1S)-1-(4-fluorophenyl)ethyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyridin-2-amine
PubChem CID54764004
Molecular FormulaC24H23FN4O
Molecular Weight402.47 g/mol
Exact Mass402.19
IUPAC NameN-[(1S)-1-(4-fluorophenyl)ethyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyridin-2-amine
SMILESCOc1cc(-c2ccc(N[C@@H](C)c3ccc(F)cc3)nc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C24H23FN4O/c1-16-14-29(15-27-16)22-10-6-19(12-23(22)30-3)20-7-11-24(26-13-20)28-17(2)18-4-8-21(25)9-5-18/h4-15,17H,1-3H3,(H,26,28)/t17-/m0/s1
InChIKeyBXAPMBNECRYOIY-KRWDZBQOSA-N
XLogP5.56
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.47
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-fluorophenyl)ethyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyridin-2-amine?
The IUPAC name of N-[(1S)-1-(4-fluorophenyl)ethyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyridin-2-amine (CID 54764004) is N-[(1S)-1-(4-fluorophenyl)ethyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyridin-2-amine.
What is the SMILES notation for N-[(1S)-1-(4-fluorophenyl)ethyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyridin-2-amine?
The canonical SMILES for N-[(1S)-1-(4-fluorophenyl)ethyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyridin-2-amine is COc1cc(-c2ccc(N[C@@H](C)c3ccc(F)cc3)nc2)ccc1-n1cnc(C)c1.
What is the InChIKey of N-[(1S)-1-(4-fluorophenyl)ethyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyridin-2-amine?
The InChIKey is BXAPMBNECRYOIY-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H23FN4O/c1-16-14-29(15-27-16)22-10-6-19(12-23(22)30-3)20-7-11-24(26-13-20)28-17(2)18-4-8-21(25)9-5-18/h4-15,17H,1-3H3,(H,26,28)/t17-/m0/s1.
What are the key properties of N-[(1S)-1-(4-fluorophenyl)ethyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyridin-2-amine?
N-[(1S)-1-(4-fluorophenyl)ethyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyridin-2-amine has a molecular weight of 402.47 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-fluorophenyl)ethyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyridin-2-amine is sourced from PubChem (CID 54764004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).