N-[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)pyrido[3,2-d]pyrimidin-6-yl]-4-(trifluoromethyl)oxane-4-carboxamide

C25H23F3N6O3 — CID 169231024

IUPACN-[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)pyrido[3,2-d]pyrimidin-6-yl]-4-(trifluoromethyl)oxane-4-carboxamide
SMILESCOc1cc2ncnc(-c3cn(C)nc3-c3ccccc3)c2nc1NC(=O)C1(C(F)(F)F)CCOCC1
InChIInChI=1S/C25H23F3N6O3/c1-34-13-16(19(33-34)15-6-4-3-5-7-15)20-21-17(29-14-30-20)12-18(36-2)22(31-21)32-23(35)24(25(26,27)28)8-10-37-11-9-24/h3-7,12-14H,8-11H2,1-2H3,(H,31,32,35)
InChIKeyKERUSBZRBAYEAT-UHFFFAOYSA-N
MW512.49 g/mol
LogP4.40
Rot. Bonds5

About N-[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)pyrido[3,2-d]pyrimidin-6-yl]-4-(trifluoromethyl)oxane-4-carboxamide

N-[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)pyrido[3,2-d]pyrimidin-6-yl]-4-(trifluoromethyl)oxane-4-carboxamide (PubChem CID 169231024) has the molecular formula C25H23F3N6O3 and a molecular weight of 512.49 g/mol. Its IUPAC name is N-[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)pyrido[3,2-d]pyrimidin-6-yl]-4-(trifluoromethyl)oxane-4-carboxamide.

Molecular Properties

Compound NameN-[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)pyrido[3,2-d]pyrimidin-6-yl]-4-(trifluoromethyl)oxane-4-carboxamide
PubChem CID169231024
Molecular FormulaC25H23F3N6O3
Molecular Weight512.49 g/mol
Exact Mass512.18
IUPAC NameN-[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)pyrido[3,2-d]pyrimidin-6-yl]-4-(trifluoromethyl)oxane-4-carboxamide
SMILESCOc1cc2ncnc(-c3cn(C)nc3-c3ccccc3)c2nc1NC(=O)C1(C(F)(F)F)CCOCC1
InChIInChI=1S/C25H23F3N6O3/c1-34-13-16(19(33-34)15-6-4-3-5-7-15)20-21-17(29-14-30-20)12-18(36-2)22(31-21)32-23(35)24(25(26,27)28)8-10-37-11-9-24/h3-7,12-14H,8-11H2,1-2H3,(H,31,32,35)
InChIKeyKERUSBZRBAYEAT-UHFFFAOYSA-N
XLogP4.40
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.49
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)pyrido[3,2-d]pyrimidin-6-yl]-4-(trifluoromethyl)oxane-4-carboxamide?
The IUPAC name of N-[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)pyrido[3,2-d]pyrimidin-6-yl]-4-(trifluoromethyl)oxane-4-carboxamide (CID 169231024) is N-[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)pyrido[3,2-d]pyrimidin-6-yl]-4-(trifluoromethyl)oxane-4-carboxamide.
What is the SMILES notation for N-[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)pyrido[3,2-d]pyrimidin-6-yl]-4-(trifluoromethyl)oxane-4-carboxamide?
The canonical SMILES for N-[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)pyrido[3,2-d]pyrimidin-6-yl]-4-(trifluoromethyl)oxane-4-carboxamide is COc1cc2ncnc(-c3cn(C)nc3-c3ccccc3)c2nc1NC(=O)C1(C(F)(F)F)CCOCC1.
What is the InChIKey of N-[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)pyrido[3,2-d]pyrimidin-6-yl]-4-(trifluoromethyl)oxane-4-carboxamide?
The InChIKey is KERUSBZRBAYEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N6O3/c1-34-13-16(19(33-34)15-6-4-3-5-7-15)20-21-17(29-14-30-20)12-18(36-2)22(31-21)32-23(35)24(25(26,27)28)8-10-37-11-9-24/h3-7,12-14H,8-11H2,1-2H3,(H,31,32,35).
What are the key properties of N-[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)pyrido[3,2-d]pyrimidin-6-yl]-4-(trifluoromethyl)oxane-4-carboxamide?
N-[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)pyrido[3,2-d]pyrimidin-6-yl]-4-(trifluoromethyl)oxane-4-carboxamide has a molecular weight of 512.49 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)pyrido[3,2-d]pyrimidin-6-yl]-4-(trifluoromethyl)oxane-4-carboxamide is sourced from PubChem (CID 169231024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).