6-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-[(1R)-1-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]ethyl]pyridine-3-carboxamide

C26H19F6N9O2 — CID 118545158

IUPAC6-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-[(1R)-1-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]ethyl]pyridine-3-carboxamide
SMILESC[C@@H](NC(=O)c1ccc(Nc2ncnc3c2CCN(c2ccc(C#N)c(C(F)(F)F)c2)C3)nc1)c1nnc(C(F)(F)F)o1
InChIInChI=1S/C26H19F6N9O2/c1-13(23-39-40-24(43-23)26(30,31)32)37-22(42)15-3-5-20(34-10-15)38-21-17-6-7-41(11-19(17)35-12-36-21)16-4-2-14(9-33)18(8-16)25(27,28)29/h2-5,8,10,12-13H,6-7,11H2,1H3,(H,37,42)(H,34,35,36,38)/t13-/m1/s1
InChIKeyDKUZUWNLBFMDRD-CYBMUJFWSA-N
MW603.49 g/mol
LogP4.96
Rot. Bonds6

About 6-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-[(1R)-1-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]ethyl]pyridine-3-carboxamide

6-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-[(1R)-1-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]ethyl]pyridine-3-carboxamide (PubChem CID 118545158) has the molecular formula C26H19F6N9O2 and a molecular weight of 603.49 g/mol. Its IUPAC name is 6-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-[(1R)-1-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-[(1R)-1-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]ethyl]pyridine-3-carboxamide
PubChem CID118545158
Molecular FormulaC26H19F6N9O2
Molecular Weight603.49 g/mol
Exact Mass603.16
IUPAC Name6-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-[(1R)-1-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]ethyl]pyridine-3-carboxamide
SMILESC[C@@H](NC(=O)c1ccc(Nc2ncnc3c2CCN(c2ccc(C#N)c(C(F)(F)F)c2)C3)nc1)c1nnc(C(F)(F)F)o1
InChIInChI=1S/C26H19F6N9O2/c1-13(23-39-40-24(43-23)26(30,31)32)37-22(42)15-3-5-20(34-10-15)38-21-17-6-7-41(11-19(17)35-12-36-21)16-4-2-14(9-33)18(8-16)25(27,28)29/h2-5,8,10,12-13H,6-7,11H2,1H3,(H,37,42)(H,34,35,36,38)/t13-/m1/s1
InChIKeyDKUZUWNLBFMDRD-CYBMUJFWSA-N
XLogP4.96
TPSA145.75 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.49
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 6-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-[(1R)-1-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]ethyl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-[(1R)-1-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]ethyl]pyridine-3-carboxamide?
The IUPAC name of 6-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-[(1R)-1-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]ethyl]pyridine-3-carboxamide (CID 118545158) is 6-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-[(1R)-1-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]ethyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-[(1R)-1-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]ethyl]pyridine-3-carboxamide?
The canonical SMILES for 6-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-[(1R)-1-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]ethyl]pyridine-3-carboxamide is C[C@@H](NC(=O)c1ccc(Nc2ncnc3c2CCN(c2ccc(C#N)c(C(F)(F)F)c2)C3)nc1)c1nnc(C(F)(F)F)o1.
What is the InChIKey of 6-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-[(1R)-1-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]ethyl]pyridine-3-carboxamide?
The InChIKey is DKUZUWNLBFMDRD-CYBMUJFWSA-N. The full InChI is InChI=1S/C26H19F6N9O2/c1-13(23-39-40-24(43-23)26(30,31)32)37-22(42)15-3-5-20(34-10-15)38-21-17-6-7-41(11-19(17)35-12-36-21)16-4-2-14(9-33)18(8-16)25(27,28)29/h2-5,8,10,12-13H,6-7,11H2,1H3,(H,37,42)(H,34,35,36,38)/t13-/m1/s1.
What are the key properties of 6-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-[(1R)-1-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]ethyl]pyridine-3-carboxamide?
6-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-[(1R)-1-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]ethyl]pyridine-3-carboxamide has a molecular weight of 603.49 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-[(1R)-1-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 118545158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).