5-N-[(1R)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-3-N,8-dimethyl-3-N-[[(3R,4R)-4-methyloxolan-3-yl]methyl]pyrido[2,3-d]pyridazine-3,5-diamine

C23H28F3N7O — CID 170111136

IUPAC5-N-[(1R)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-3-N,8-dimethyl-3-N-[[(3R,4R)-4-methyloxolan-3-yl]methyl]pyrido[2,3-d]pyridazine-3,5-diamine
SMILESCc1nnc(N[C@H](C)c2cc(N)cc(C(F)(F)F)n2)c2cc(N(C)C[C@@H]3COC[C@@H]3C)cnc12
InChIInChI=1S/C23H28F3N7O/c1-12-10-34-11-15(12)9-33(4)17-7-18-21(28-8-17)14(3)31-32-22(18)29-13(2)19-5-16(27)6-20(30-19)23(24,25)26/h5-8,12-13,15H,9-11H2,1-4H3,(H2,27,30)(H,29,32)/t12-,13+,15+/m0/s1
InChIKeyLZWKGNGAWOMBJN-GZBFAFLISA-N
MW475.52 g/mol
LogP4.22
Rot. Bonds6

About 5-N-[(1R)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-3-N,8-dimethyl-3-N-[[(3R,4R)-4-methyloxolan-3-yl]methyl]pyrido[2,3-d]pyridazine-3,5-diamine

5-N-[(1R)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-3-N,8-dimethyl-3-N-[[(3R,4R)-4-methyloxolan-3-yl]methyl]pyrido[2,3-d]pyridazine-3,5-diamine (PubChem CID 170111136) has the molecular formula C23H28F3N7O and a molecular weight of 475.52 g/mol. Its IUPAC name is 5-N-[(1R)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-3-N,8-dimethyl-3-N-[[(3R,4R)-4-methyloxolan-3-yl]methyl]pyrido[2,3-d]pyridazine-3,5-diamine.

Molecular Properties

Compound Name5-N-[(1R)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-3-N,8-dimethyl-3-N-[[(3R,4R)-4-methyloxolan-3-yl]methyl]pyrido[2,3-d]pyridazine-3,5-diamine
PubChem CID170111136
Molecular FormulaC23H28F3N7O
Molecular Weight475.52 g/mol
Exact Mass475.23
IUPAC Name5-N-[(1R)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-3-N,8-dimethyl-3-N-[[(3R,4R)-4-methyloxolan-3-yl]methyl]pyrido[2,3-d]pyridazine-3,5-diamine
SMILESCc1nnc(N[C@H](C)c2cc(N)cc(C(F)(F)F)n2)c2cc(N(C)C[C@@H]3COC[C@@H]3C)cnc12
InChIInChI=1S/C23H28F3N7O/c1-12-10-34-11-15(12)9-33(4)17-7-18-21(28-8-17)14(3)31-32-22(18)29-13(2)19-5-16(27)6-20(30-19)23(24,25)26/h5-8,12-13,15H,9-11H2,1-4H3,(H2,27,30)(H,29,32)/t12-,13+,15+/m0/s1
InChIKeyLZWKGNGAWOMBJN-GZBFAFLISA-N
XLogP4.22
TPSA102.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-N-[(1R)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-3-N,8-dimethyl-3-N-[[(3R,4R)-4-methyloxolan-3-yl]methyl]pyrido[2,3-d]pyridazine-3,5-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-N-[(1R)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-3-N,8-dimethyl-3-N-[[(3R,4R)-4-methyloxolan-3-yl]methyl]pyrido[2,3-d]pyridazine-3,5-diamine?
The IUPAC name of 5-N-[(1R)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-3-N,8-dimethyl-3-N-[[(3R,4R)-4-methyloxolan-3-yl]methyl]pyrido[2,3-d]pyridazine-3,5-diamine (CID 170111136) is 5-N-[(1R)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-3-N,8-dimethyl-3-N-[[(3R,4R)-4-methyloxolan-3-yl]methyl]pyrido[2,3-d]pyridazine-3,5-diamine.
What is the SMILES notation for 5-N-[(1R)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-3-N,8-dimethyl-3-N-[[(3R,4R)-4-methyloxolan-3-yl]methyl]pyrido[2,3-d]pyridazine-3,5-diamine?
The canonical SMILES for 5-N-[(1R)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-3-N,8-dimethyl-3-N-[[(3R,4R)-4-methyloxolan-3-yl]methyl]pyrido[2,3-d]pyridazine-3,5-diamine is Cc1nnc(N[C@H](C)c2cc(N)cc(C(F)(F)F)n2)c2cc(N(C)C[C@@H]3COC[C@@H]3C)cnc12.
What is the InChIKey of 5-N-[(1R)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-3-N,8-dimethyl-3-N-[[(3R,4R)-4-methyloxolan-3-yl]methyl]pyrido[2,3-d]pyridazine-3,5-diamine?
The InChIKey is LZWKGNGAWOMBJN-GZBFAFLISA-N. The full InChI is InChI=1S/C23H28F3N7O/c1-12-10-34-11-15(12)9-33(4)17-7-18-21(28-8-17)14(3)31-32-22(18)29-13(2)19-5-16(27)6-20(30-19)23(24,25)26/h5-8,12-13,15H,9-11H2,1-4H3,(H2,27,30)(H,29,32)/t12-,13+,15+/m0/s1.
What are the key properties of 5-N-[(1R)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-3-N,8-dimethyl-3-N-[[(3R,4R)-4-methyloxolan-3-yl]methyl]pyrido[2,3-d]pyridazine-3,5-diamine?
5-N-[(1R)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-3-N,8-dimethyl-3-N-[[(3R,4R)-4-methyloxolan-3-yl]methyl]pyrido[2,3-d]pyridazine-3,5-diamine has a molecular weight of 475.52 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[(1R)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-3-N,8-dimethyl-3-N-[[(3R,4R)-4-methyloxolan-3-yl]methyl]pyrido[2,3-d]pyridazine-3,5-diamine is sourced from PubChem (CID 170111136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).