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

C22H25F4N5O2 — CID 118369614

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

N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2-[[(1S,3S)-3-hydroxycyclopentyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (PubChem CID 118369614) has the molecular formula C22H25F4N5O2 and a molecular weight of 467.47 g/mol. Its IUPAC name is N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2-[[(1S,3S)-3-hydroxycyclopentyl]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-[[(1S,3S)-3-hydroxycyclopentyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
• PubChem CID: 118369614
• Molecular Formula: C22H25F4N5O2
• Molecular Weight: 467.47 g/mol
• Exact Mass: 467.19
• IUPAC Name: N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2-[[(1S,3S)-3-hydroxycyclopentyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
• SMILES: C[C@@H](NC(=O)N1CCc2cnc(N[C@H]3CC[C@H](O)C3)nc2C1)c1ccc(C(F)(F)F)c(F)c1
• InChI: InChI=1S/C22H25F4N5O2/c1-12(13-2-5-17(18(23)8-13)22(24,25)26)28-21(33)31-7-6-14-10-27-20(30-19(14)11-31)29-15-3-4-16(32)9-15/h2,5,8,10,12,15-16,32H,3-4,6-7,9,11H2,1H3,(H,28,33)(H,27,29,30)/t12-,15+,16+/m1/s1
• InChIKey: GPFDNZZGHDDRLN-KCXAZCMYSA-N
• XLogP: 3.79
• TPSA: 90.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.47
LogP ≤ 5	3.79
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-[[(1S,3S)-3-hydroxycyclopentyl]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-[[(1S,3S)-3-hydroxycyclopentyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (CID 118369614) is N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2-[[(1S,3S)-3-hydroxycyclopentyl]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-[[(1S,3S)-3-hydroxycyclopentyl]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-[[(1S,3S)-3-hydroxycyclopentyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is C[C@@H](NC(=O)N1CCc2cnc(N[C@H]3CC[C@H](O)C3)nc2C1)c1ccc(C(F)(F)F)c(F)c1.

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

The InChIKey is GPFDNZZGHDDRLN-KCXAZCMYSA-N. The full InChI is InChI=1S/C22H25F4N5O2/c1-12(13-2-5-17(18(23)8-13)22(24,25)26)28-21(33)31-7-6-14-10-27-20(30-19(14)11-31)29-15-3-4-16(32)9-15/h2,5,8,10,12,15-16,32H,3-4,6-7,9,11H2,1H3,(H,28,33)(H,27,29,30)/t12-,15+,16+/m1/s1.

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

N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2-[[(1S,3S)-3-hydroxycyclopentyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide has a molecular weight of 467.47 g/mol, XLogP of 3.79, 4 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-[[(1S,3S)-3-hydroxycyclopentyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 118369614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).