N-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-1-[1-[[4-[(5-fluoro-2-methylidene-1-pyridinyl)methyl]phenyl]methyl]-3-(methoxymethyl)pyrazol-4-yl]ethenamine

C28H29F2N5O2 — CID 163596739

IUPACN-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-1-[1-[[4-[(5-fluoro-2-methylidene-1-pyridinyl)methyl]phenyl]methyl]-3-(methoxymethyl)pyrazol-4-yl]ethenamine
SMILESC=C(NCc1nccc(OC)c1F)c1cn(Cc2ccc(CN3C=C(F)C=CC3=C)cc2)nc1COC
InChIInChI=1S/C28H29F2N5O2/c1-19-5-10-23(29)16-34(19)14-21-6-8-22(9-7-21)15-35-17-24(26(33-35)18-36-3)20(2)32-13-25-28(30)27(37-4)11-12-31-25/h5-12,16-17,32H,1-2,13-15,18H2,3-4H3
InChIKeyGUBSEGYLILRGNC-UHFFFAOYSA-N
MW505.57 g/mol
LogP5.08
Rot. Bonds11

About N-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-1-[1-[[4-[(5-fluoro-2-methylidene-1-pyridinyl)methyl]phenyl]methyl]-3-(methoxymethyl)pyrazol-4-yl]ethenamine

N-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-1-[1-[[4-[(5-fluoro-2-methylidene-1-pyridinyl)methyl]phenyl]methyl]-3-(methoxymethyl)pyrazol-4-yl]ethenamine (PubChem CID 163596739) has the molecular formula C28H29F2N5O2 and a molecular weight of 505.57 g/mol. Its IUPAC name is N-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-1-[1-[[4-[(5-fluoro-2-methylidene-1-pyridinyl)methyl]phenyl]methyl]-3-(methoxymethyl)pyrazol-4-yl]ethenamine.

Molecular Properties

Compound NameN-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-1-[1-[[4-[(5-fluoro-2-methylidene-1-pyridinyl)methyl]phenyl]methyl]-3-(methoxymethyl)pyrazol-4-yl]ethenamine
PubChem CID163596739
Molecular FormulaC28H29F2N5O2
Molecular Weight505.57 g/mol
Exact Mass505.23
IUPAC NameN-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-1-[1-[[4-[(5-fluoro-2-methylidene-1-pyridinyl)methyl]phenyl]methyl]-3-(methoxymethyl)pyrazol-4-yl]ethenamine
SMILESC=C(NCc1nccc(OC)c1F)c1cn(Cc2ccc(CN3C=C(F)C=CC3=C)cc2)nc1COC
InChIInChI=1S/C28H29F2N5O2/c1-19-5-10-23(29)16-34(19)14-21-6-8-22(9-7-21)15-35-17-24(26(33-35)18-36-3)20(2)32-13-25-28(30)27(37-4)11-12-31-25/h5-12,16-17,32H,1-2,13-15,18H2,3-4H3
InChIKeyGUBSEGYLILRGNC-UHFFFAOYSA-N
XLogP5.08
TPSA64.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.57
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-1-[1-[[4-[(5-fluoro-2-methylidene-1-pyridinyl)methyl]phenyl]methyl]-3-(methoxymethyl)pyrazol-4-yl]ethenamine?
The IUPAC name of N-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-1-[1-[[4-[(5-fluoro-2-methylidene-1-pyridinyl)methyl]phenyl]methyl]-3-(methoxymethyl)pyrazol-4-yl]ethenamine (CID 163596739) is N-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-1-[1-[[4-[(5-fluoro-2-methylidene-1-pyridinyl)methyl]phenyl]methyl]-3-(methoxymethyl)pyrazol-4-yl]ethenamine.
What is the SMILES notation for N-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-1-[1-[[4-[(5-fluoro-2-methylidene-1-pyridinyl)methyl]phenyl]methyl]-3-(methoxymethyl)pyrazol-4-yl]ethenamine?
The canonical SMILES for N-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-1-[1-[[4-[(5-fluoro-2-methylidene-1-pyridinyl)methyl]phenyl]methyl]-3-(methoxymethyl)pyrazol-4-yl]ethenamine is C=C(NCc1nccc(OC)c1F)c1cn(Cc2ccc(CN3C=C(F)C=CC3=C)cc2)nc1COC.
What is the InChIKey of N-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-1-[1-[[4-[(5-fluoro-2-methylidene-1-pyridinyl)methyl]phenyl]methyl]-3-(methoxymethyl)pyrazol-4-yl]ethenamine?
The InChIKey is GUBSEGYLILRGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N5O2/c1-19-5-10-23(29)16-34(19)14-21-6-8-22(9-7-21)15-35-17-24(26(33-35)18-36-3)20(2)32-13-25-28(30)27(37-4)11-12-31-25/h5-12,16-17,32H,1-2,13-15,18H2,3-4H3.
What are the key properties of N-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-1-[1-[[4-[(5-fluoro-2-methylidene-1-pyridinyl)methyl]phenyl]methyl]-3-(methoxymethyl)pyrazol-4-yl]ethenamine?
N-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-1-[1-[[4-[(5-fluoro-2-methylidene-1-pyridinyl)methyl]phenyl]methyl]-3-(methoxymethyl)pyrazol-4-yl]ethenamine has a molecular weight of 505.57 g/mol, XLogP of 5.08, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-1-[1-[[4-[(5-fluoro-2-methylidene-1-pyridinyl)methyl]phenyl]methyl]-3-(methoxymethyl)pyrazol-4-yl]ethenamine is sourced from PubChem (CID 163596739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).