N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

C20H23F4N5O2 — CID 90645251

About N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (PubChem CID 90645251) has the molecular formula C20H23F4N5O2 and a molecular weight of 441.43 g/mol. Its IUPAC name is N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
• PubChem CID: 90645251
• Molecular Formula: C20H23F4N5O2
• Molecular Weight: 441.43 g/mol
• Exact Mass: 441.18
• IUPAC Name: N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
• SMILES: C[C@@H](CO)Nc1ncc2c(n1)CN(C(=O)N[C@H](C)c1ccc(C(F)(F)F)c(F)c1)CC2
• InChI: InChI=1S/C20H23F4N5O2/c1-11(10-30)26-18-25-8-14-5-6-29(9-17(14)28-18)19(31)27-12(2)13-3-4-15(16(21)7-13)20(22,23)24/h3-4,7-8,11-12,30H,5-6,9-10H2,1-2H3,(H,27,31)(H,25,26,28)/t11-,12+/m0/s1
• InChIKey: PUBDIGIICIUOBQ-NWDGAFQWSA-N
• XLogP: 3.26
• TPSA: 90.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.43
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?

The IUPAC name of N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (CID 90645251) is N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.

What is the SMILES notation for N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?

The canonical SMILES for N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is C[C@@H](CO)Nc1ncc2c(n1)CN(C(=O)N[C@H](C)c1ccc(C(F)(F)F)c(F)c1)CC2.

What is the InChIKey of N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?

The InChIKey is PUBDIGIICIUOBQ-NWDGAFQWSA-N. The full InChI is InChI=1S/C20H23F4N5O2/c1-11(10-30)26-18-25-8-14-5-6-29(9-17(14)28-18)19(31)27-12(2)13-3-4-15(16(21)7-13)20(22,23)24/h3-4,7-8,11-12,30H,5-6,9-10H2,1-2H3,(H,27,31)(H,25,26,28)/t11-,12+/m0/s1.

What are the key properties of N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?

N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide has a molecular weight of 441.43 g/mol, XLogP of 3.26, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 90645251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).