5-[[6-[1-[(1-amino-2-methylbutyl)amino]-2-methylidene-4-pyridinyl]-5-fluoro-2-pyridinyl]oxy]-3-(fluoromethyl)-2-(4-fluorophenyl)-3-methylpentan-2-ol

C29H37F3N4O2 — CID 176959853

IUPAC5-[[6-[1-[(1-amino-2-methylbutyl)amino]-2-methylidene-4-pyridinyl]-5-fluoro-2-pyridinyl]oxy]-3-(fluoromethyl)-2-(4-fluorophenyl)-3-methylpentan-2-ol
SMILESC=C1C=C(c2nc(OCCC(C)(CF)C(C)(O)c3ccc(F)cc3)ccc2F)C=CN1NC(N)C(C)CC
InChIInChI=1S/C29H37F3N4O2/c1-6-19(2)27(33)35-36-15-13-21(17-20(36)3)26-24(32)11-12-25(34-26)38-16-14-28(4,18-30)29(5,37)22-7-9-23(31)10-8-22/h7-13,15,17,19,27,35,37H,3,6,14,16,18,33H2,1-2,4-5H3
InChIKeyUDWPXBBYQXNTRI-UHFFFAOYSA-N
MW530.64 g/mol
LogP5.57
Rot. Bonds12

About 5-[[6-[1-[(1-amino-2-methylbutyl)amino]-2-methylidene-4-pyridinyl]-5-fluoro-2-pyridinyl]oxy]-3-(fluoromethyl)-2-(4-fluorophenyl)-3-methylpentan-2-ol

5-[[6-[1-[(1-amino-2-methylbutyl)amino]-2-methylidene-4-pyridinyl]-5-fluoro-2-pyridinyl]oxy]-3-(fluoromethyl)-2-(4-fluorophenyl)-3-methylpentan-2-ol (PubChem CID 176959853) has the molecular formula C29H37F3N4O2 and a molecular weight of 530.64 g/mol. Its IUPAC name is 5-[[6-[1-[(1-amino-2-methylbutyl)amino]-2-methylidene-4-pyridinyl]-5-fluoro-2-pyridinyl]oxy]-3-(fluoromethyl)-2-(4-fluorophenyl)-3-methylpentan-2-ol.

Molecular Properties

Compound Name5-[[6-[1-[(1-amino-2-methylbutyl)amino]-2-methylidene-4-pyridinyl]-5-fluoro-2-pyridinyl]oxy]-3-(fluoromethyl)-2-(4-fluorophenyl)-3-methylpentan-2-ol
PubChem CID176959853
Molecular FormulaC29H37F3N4O2
Molecular Weight530.64 g/mol
Exact Mass530.29
IUPAC Name5-[[6-[1-[(1-amino-2-methylbutyl)amino]-2-methylidene-4-pyridinyl]-5-fluoro-2-pyridinyl]oxy]-3-(fluoromethyl)-2-(4-fluorophenyl)-3-methylpentan-2-ol
SMILESC=C1C=C(c2nc(OCCC(C)(CF)C(C)(O)c3ccc(F)cc3)ccc2F)C=CN1NC(N)C(C)CC
InChIInChI=1S/C29H37F3N4O2/c1-6-19(2)27(33)35-36-15-13-21(17-20(36)3)26-24(32)11-12-25(34-26)38-16-14-28(4,18-30)29(5,37)22-7-9-23(31)10-8-22/h7-13,15,17,19,27,35,37H,3,6,14,16,18,33H2,1-2,4-5H3
InChIKeyUDWPXBBYQXNTRI-UHFFFAOYSA-N
XLogP5.57
TPSA83.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.64
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-[1-[(1-amino-2-methylbutyl)amino]-2-methylidene-4-pyridinyl]-5-fluoro-2-pyridinyl]oxy]-3-(fluoromethyl)-2-(4-fluorophenyl)-3-methylpentan-2-ol?
The IUPAC name of 5-[[6-[1-[(1-amino-2-methylbutyl)amino]-2-methylidene-4-pyridinyl]-5-fluoro-2-pyridinyl]oxy]-3-(fluoromethyl)-2-(4-fluorophenyl)-3-methylpentan-2-ol (CID 176959853) is 5-[[6-[1-[(1-amino-2-methylbutyl)amino]-2-methylidene-4-pyridinyl]-5-fluoro-2-pyridinyl]oxy]-3-(fluoromethyl)-2-(4-fluorophenyl)-3-methylpentan-2-ol.
What is the SMILES notation for 5-[[6-[1-[(1-amino-2-methylbutyl)amino]-2-methylidene-4-pyridinyl]-5-fluoro-2-pyridinyl]oxy]-3-(fluoromethyl)-2-(4-fluorophenyl)-3-methylpentan-2-ol?
The canonical SMILES for 5-[[6-[1-[(1-amino-2-methylbutyl)amino]-2-methylidene-4-pyridinyl]-5-fluoro-2-pyridinyl]oxy]-3-(fluoromethyl)-2-(4-fluorophenyl)-3-methylpentan-2-ol is C=C1C=C(c2nc(OCCC(C)(CF)C(C)(O)c3ccc(F)cc3)ccc2F)C=CN1NC(N)C(C)CC.
What is the InChIKey of 5-[[6-[1-[(1-amino-2-methylbutyl)amino]-2-methylidene-4-pyridinyl]-5-fluoro-2-pyridinyl]oxy]-3-(fluoromethyl)-2-(4-fluorophenyl)-3-methylpentan-2-ol?
The InChIKey is UDWPXBBYQXNTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F3N4O2/c1-6-19(2)27(33)35-36-15-13-21(17-20(36)3)26-24(32)11-12-25(34-26)38-16-14-28(4,18-30)29(5,37)22-7-9-23(31)10-8-22/h7-13,15,17,19,27,35,37H,3,6,14,16,18,33H2,1-2,4-5H3.
What are the key properties of 5-[[6-[1-[(1-amino-2-methylbutyl)amino]-2-methylidene-4-pyridinyl]-5-fluoro-2-pyridinyl]oxy]-3-(fluoromethyl)-2-(4-fluorophenyl)-3-methylpentan-2-ol?
5-[[6-[1-[(1-amino-2-methylbutyl)amino]-2-methylidene-4-pyridinyl]-5-fluoro-2-pyridinyl]oxy]-3-(fluoromethyl)-2-(4-fluorophenyl)-3-methylpentan-2-ol has a molecular weight of 530.64 g/mol, XLogP of 5.57, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-[1-[(1-amino-2-methylbutyl)amino]-2-methylidene-4-pyridinyl]-5-fluoro-2-pyridinyl]oxy]-3-(fluoromethyl)-2-(4-fluorophenyl)-3-methylpentan-2-ol is sourced from PubChem (CID 176959853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).