N-[7-[4-(trifluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide

C25H27F3N4O4S — CID 59663471

IUPACN-[7-[4-(trifluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide
SMILESO=C(Nc1ncnc2c1CCN(S(=O)(=O)c1ccc(OC(F)(F)F)cc1)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H27F3N4O4S/c26-25(27,28)36-18-1-3-19(4-2-18)37(34,35)32-6-5-20-21(13-32)29-14-30-22(20)31-23(33)24-10-15-7-16(11-24)9-17(8-15)12-24/h1-4,14-17H,5-13H2,(H,29,30,31,33)
InChIKeyIJSSBCNWESNYTD-UHFFFAOYSA-N
MW536.58 g/mol
LogP4.28
Rot. Bonds5

About N-[7-[4-(trifluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide

N-[7-[4-(trifluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide (PubChem CID 59663471) has the molecular formula C25H27F3N4O4S and a molecular weight of 536.58 g/mol. Its IUPAC name is N-[7-[4-(trifluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[7-[4-(trifluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide
PubChem CID59663471
Molecular FormulaC25H27F3N4O4S
Molecular Weight536.58 g/mol
Exact Mass536.17
IUPAC NameN-[7-[4-(trifluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide
SMILESO=C(Nc1ncnc2c1CCN(S(=O)(=O)c1ccc(OC(F)(F)F)cc1)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H27F3N4O4S/c26-25(27,28)36-18-1-3-19(4-2-18)37(34,35)32-6-5-20-21(13-32)29-14-30-22(20)31-23(33)24-10-15-7-16(11-24)9-17(8-15)12-24/h1-4,14-17H,5-13H2,(H,29,30,31,33)
InChIKeyIJSSBCNWESNYTD-UHFFFAOYSA-N
XLogP4.28
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.58
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[7-[4-(trifluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide?
The IUPAC name of N-[7-[4-(trifluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide (CID 59663471) is N-[7-[4-(trifluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[7-[4-(trifluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[7-[4-(trifluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide is O=C(Nc1ncnc2c1CCN(S(=O)(=O)c1ccc(OC(F)(F)F)cc1)C2)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[7-[4-(trifluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide?
The InChIKey is IJSSBCNWESNYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O4S/c26-25(27,28)36-18-1-3-19(4-2-18)37(34,35)32-6-5-20-21(13-32)29-14-30-22(20)31-23(33)24-10-15-7-16(11-24)9-17(8-15)12-24/h1-4,14-17H,5-13H2,(H,29,30,31,33).
What are the key properties of N-[7-[4-(trifluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide?
N-[7-[4-(trifluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide has a molecular weight of 536.58 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[4-(trifluoromethoxy)phenyl]sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide is sourced from PubChem (CID 59663471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).