[5-amino-4-[amino-(5-fluoro-4-methyl-2-pyridinyl)amino]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-[4-chloro-3-(trifluoromethyl)phenyl]methanone

C20H20ClF4N5O — CID 129153161

IUPAC[5-amino-4-[amino-(5-fluoro-4-methyl-2-pyridinyl)amino]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-[4-chloro-3-(trifluoromethyl)phenyl]methanone
SMILESCc1cc(N(N)C2=C(N)C(C)N(C(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)ncc1F
InChIInChI=1S/C20H20ClF4N5O/c1-10-7-17(28-9-15(10)22)30(27)16-5-6-29(11(2)18(16)26)19(31)12-3-4-14(21)13(8-12)20(23,24)25/h3-4,7-9,11H,5-6,26-27H2,1-2H3
InChIKeyXLESBXFXEQDKDQ-UHFFFAOYSA-N
MW457.86 g/mol
LogP3.99
Rot. Bonds3

About [5-amino-4-[amino-(5-fluoro-4-methyl-2-pyridinyl)amino]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-[4-chloro-3-(trifluoromethyl)phenyl]methanone

[5-amino-4-[amino-(5-fluoro-4-methyl-2-pyridinyl)amino]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-[4-chloro-3-(trifluoromethyl)phenyl]methanone (PubChem CID 129153161) has the molecular formula C20H20ClF4N5O and a molecular weight of 457.86 g/mol. Its IUPAC name is [5-amino-4-[amino-(5-fluoro-4-methyl-2-pyridinyl)amino]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-[4-chloro-3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[5-amino-4-[amino-(5-fluoro-4-methyl-2-pyridinyl)amino]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-[4-chloro-3-(trifluoromethyl)phenyl]methanone
PubChem CID129153161
Molecular FormulaC20H20ClF4N5O
Molecular Weight457.86 g/mol
Exact Mass457.13
IUPAC Name[5-amino-4-[amino-(5-fluoro-4-methyl-2-pyridinyl)amino]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-[4-chloro-3-(trifluoromethyl)phenyl]methanone
SMILESCc1cc(N(N)C2=C(N)C(C)N(C(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)ncc1F
InChIInChI=1S/C20H20ClF4N5O/c1-10-7-17(28-9-15(10)22)30(27)16-5-6-29(11(2)18(16)26)19(31)12-3-4-14(21)13(8-12)20(23,24)25/h3-4,7-9,11H,5-6,26-27H2,1-2H3
InChIKeyXLESBXFXEQDKDQ-UHFFFAOYSA-N
XLogP3.99
TPSA88.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.86
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-amino-4-[amino-(5-fluoro-4-methyl-2-pyridinyl)amino]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-[4-chloro-3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [5-amino-4-[amino-(5-fluoro-4-methyl-2-pyridinyl)amino]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-[4-chloro-3-(trifluoromethyl)phenyl]methanone (CID 129153161) is [5-amino-4-[amino-(5-fluoro-4-methyl-2-pyridinyl)amino]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-[4-chloro-3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [5-amino-4-[amino-(5-fluoro-4-methyl-2-pyridinyl)amino]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-[4-chloro-3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [5-amino-4-[amino-(5-fluoro-4-methyl-2-pyridinyl)amino]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-[4-chloro-3-(trifluoromethyl)phenyl]methanone is Cc1cc(N(N)C2=C(N)C(C)N(C(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)ncc1F.
What is the InChIKey of [5-amino-4-[amino-(5-fluoro-4-methyl-2-pyridinyl)amino]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-[4-chloro-3-(trifluoromethyl)phenyl]methanone?
The InChIKey is XLESBXFXEQDKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF4N5O/c1-10-7-17(28-9-15(10)22)30(27)16-5-6-29(11(2)18(16)26)19(31)12-3-4-14(21)13(8-12)20(23,24)25/h3-4,7-9,11H,5-6,26-27H2,1-2H3.
What are the key properties of [5-amino-4-[amino-(5-fluoro-4-methyl-2-pyridinyl)amino]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-[4-chloro-3-(trifluoromethyl)phenyl]methanone?
[5-amino-4-[amino-(5-fluoro-4-methyl-2-pyridinyl)amino]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-[4-chloro-3-(trifluoromethyl)phenyl]methanone has a molecular weight of 457.86 g/mol, XLogP of 3.99, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-4-[amino-(5-fluoro-4-methyl-2-pyridinyl)amino]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-[4-chloro-3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 129153161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).