N-[7-[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide

C25H30F3N5O3 — CID 59663610

About N-[7-[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide

N-[7-[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide (PubChem CID 59663610) has the molecular formula C25H30F3N5O3 and a molecular weight of 505.54 g/mol. Its IUPAC name is N-[7-[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide.

Molecular Properties

• Compound Name: N-[7-[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide
• PubChem CID: 59663610
• Molecular Formula: C25H30F3N5O3
• Molecular Weight: 505.54 g/mol
• Exact Mass: 505.23
• IUPAC Name: N-[7-[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide
• SMILES: O=C(C1CCCN1C(=O)C(F)(F)F)N1CCc2c(ncnc2NC(=O)C23CC4CC(CC(C4)C2)C3)C1
• InChI: InChI=1S/C25H30F3N5O3/c26-25(27,28)23(36)33-4-1-2-19(33)21(34)32-5-3-17-18(12-32)29-13-30-20(17)31-22(35)24-9-14-6-15(10-24)8-16(7-14)11-24/h13-16,19H,1-12H2,(H,29,30,31,35)
• InChIKey: VGTNVYAXLIUENR-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 95.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.54
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[7-[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide?

The IUPAC name of N-[7-[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide (CID 59663610) is N-[7-[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide.

What is the SMILES notation for N-[7-[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide?

The canonical SMILES for N-[7-[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide is O=C(C1CCCN1C(=O)C(F)(F)F)N1CCc2c(ncnc2NC(=O)C23CC4CC(CC(C4)C2)C3)C1.

What is the InChIKey of N-[7-[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide?

The InChIKey is VGTNVYAXLIUENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N5O3/c26-25(27,28)23(36)33-4-1-2-19(33)21(34)32-5-3-17-18(12-32)29-13-30-20(17)31-22(35)24-9-14-6-15(10-24)8-16(7-14)11-24/h13-16,19H,1-12H2,(H,29,30,31,35).

What are the key properties of N-[7-[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide?

N-[7-[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide has a molecular weight of 505.54 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide is sourced from PubChem (CID 59663610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).