trans-(1S,2S)-2-[(S)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-(3-cyanophenyl)methyl]-N-[(2S,3S,4R)-3-hydroxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide

C28H28F3N5O4 — CID 171442217

About trans-(1S,2S)-2-[(S)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-(3-cyanophenyl)methyl]-N-[(2S,3S,4R)-3-hydroxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide

trans-(1S,2S)-2-[(S)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-(3-cyanophenyl)methyl]-N-[(2S,3S,4R)-3-hydroxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide (PubChem CID 171442217) has the molecular formula C28H28F3N5O4 and a molecular weight of 555.56 g/mol. Its IUPAC name is trans-(1S,2S)-2-[(S)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-(3-cyanophenyl)methyl]-N-[(2S,3S,4R)-3-hydroxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1S,2S)-2-[(S)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-(3-cyanophenyl)methyl]-N-[(2S,3S,4R)-3-hydroxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide
• PubChem CID: 171442217
• Molecular Formula: C28H28F3N5O4
• Molecular Weight: 555.56 g/mol
• Exact Mass: 555.21
• IUPAC Name: trans-(1S,2S)-2-[(S)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-(3-cyanophenyl)methyl]-N-[(2S,3S,4R)-3-hydroxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide
• SMILES: CC1(C)CC(=O)N([C@H](c2cccc(C#N)c2)[C@H]2C[C@@H]2C(=O)N[C@@H]2c3ccccc3O[C@H](C(F)(F)F)[C@H]2O)C(N)=N1
• InChI: InChI=1S/C28H28F3N5O4/c1-27(2)12-20(37)36(26(33)35-27)22(15-7-5-6-14(10-15)13-32)17-11-18(17)25(39)34-21-16-8-3-4-9-19(16)40-24(23(21)38)28(29,30)31/h3-10,17-18,21-24,38H,11-12H2,1-2H3,(H2,33,35)(H,34,39)/t17-,18-,21+,22+,23-,24-/m0/s1
• InChIKey: BMPCBALFKJJNIY-DNDBYCEMSA-N
• XLogP: 3.10
• TPSA: 141.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.56
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[(S)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-(3-cyanophenyl)methyl]-N-[(2S,3S,4R)-3-hydroxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide?

The IUPAC name of trans-(1S,2S)-2-[(S)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-(3-cyanophenyl)methyl]-N-[(2S,3S,4R)-3-hydroxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide (CID 171442217) is trans-(1S,2S)-2-[(S)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-(3-cyanophenyl)methyl]-N-[(2S,3S,4R)-3-hydroxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1S,2S)-2-[(S)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-(3-cyanophenyl)methyl]-N-[(2S,3S,4R)-3-hydroxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide?

The canonical SMILES for trans-(1S,2S)-2-[(S)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-(3-cyanophenyl)methyl]-N-[(2S,3S,4R)-3-hydroxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide is CC1(C)CC(=O)N([C@H](c2cccc(C#N)c2)[C@H]2C[C@@H]2C(=O)N[C@@H]2c3ccccc3O[C@H](C(F)(F)F)[C@H]2O)C(N)=N1.

What is the InChIKey of trans-(1S,2S)-2-[(S)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-(3-cyanophenyl)methyl]-N-[(2S,3S,4R)-3-hydroxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide?

The InChIKey is BMPCBALFKJJNIY-DNDBYCEMSA-N. The full InChI is InChI=1S/C28H28F3N5O4/c1-27(2)12-20(37)36(26(33)35-27)22(15-7-5-6-14(10-15)13-32)17-11-18(17)25(39)34-21-16-8-3-4-9-19(16)40-24(23(21)38)28(29,30)31/h3-10,17-18,21-24,38H,11-12H2,1-2H3,(H2,33,35)(H,34,39)/t17-,18-,21+,22+,23-,24-/m0/s1.

What are the key properties of trans-(1S,2S)-2-[(S)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-(3-cyanophenyl)methyl]-N-[(2S,3S,4R)-3-hydroxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide?

trans-(1S,2S)-2-[(S)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-(3-cyanophenyl)methyl]-N-[(2S,3S,4R)-3-hydroxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide has a molecular weight of 555.56 g/mol, XLogP of 3.10, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2S)-2-[(S)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-(3-cyanophenyl)methyl]-N-[(2S,3S,4R)-3-hydroxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 171442217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).