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

C28H28F3N5O3 — CID 166591153

IUPACtrans-(1R,2R)-2-[(R)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-(4-cyanophenyl)methyl]-N-[(2R,4S)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide
SMILESCC1(C)CC(=O)N([C@@H](c2ccc(C#N)cc2)[C@@H]2C[C@H]2C(=O)N[C@H]2C[C@H](C(F)(F)F)Oc3ccccc32)C(N)=N1
InChIInChI=1S/C28H28F3N5O3/c1-27(2)13-23(37)36(26(33)35-27)24(16-9-7-15(14-32)8-10-16)18-11-19(18)25(38)34-20-12-22(28(29,30)31)39-21-6-4-3-5-17(20)21/h3-10,18-20,22,24H,11-13H2,1-2H3,(H2,33,35)(H,34,38)/t18-,19-,20+,22-,24+/m1/s1
InChIKeyGGJSUOLSEJZSBJ-DEHYRCKRSA-N
MW539.56 g/mol
LogP4.13
Rot. Bonds5

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

trans-(1R,2R)-2-[(R)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-(4-cyanophenyl)methyl]-N-[(2R,4S)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide (PubChem CID 166591153) has the molecular formula C28H28F3N5O3 and a molecular weight of 539.56 g/mol. Its IUPAC name is trans-(1R,2R)-2-[(R)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-(4-cyanophenyl)methyl]-N-[(2R,4S)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[(R)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-(4-cyanophenyl)methyl]-N-[(2R,4S)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide
PubChem CID166591153
Molecular FormulaC28H28F3N5O3
Molecular Weight539.56 g/mol
Exact Mass539.21
IUPAC Nametrans-(1R,2R)-2-[(R)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-(4-cyanophenyl)methyl]-N-[(2R,4S)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide
SMILESCC1(C)CC(=O)N([C@@H](c2ccc(C#N)cc2)[C@@H]2C[C@H]2C(=O)N[C@H]2C[C@H](C(F)(F)F)Oc3ccccc32)C(N)=N1
InChIInChI=1S/C28H28F3N5O3/c1-27(2)13-23(37)36(26(33)35-27)24(16-9-7-15(14-32)8-10-16)18-11-19(18)25(38)34-20-12-22(28(29,30)31)39-21-6-4-3-5-17(20)21/h3-10,18-20,22,24H,11-13H2,1-2H3,(H2,33,35)(H,34,38)/t18-,19-,20+,22-,24+/m1/s1
InChIKeyGGJSUOLSEJZSBJ-DEHYRCKRSA-N
XLogP4.13
TPSA120.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.56
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[(R)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-(4-cyanophenyl)methyl]-N-[(2R,4S)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-2-[(R)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-(4-cyanophenyl)methyl]-N-[(2R,4S)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide (CID 166591153) is trans-(1R,2R)-2-[(R)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-(4-cyanophenyl)methyl]-N-[(2R,4S)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-2-[(R)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-(4-cyanophenyl)methyl]-N-[(2R,4S)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-2-[(R)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-(4-cyanophenyl)methyl]-N-[(2R,4S)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide is CC1(C)CC(=O)N([C@@H](c2ccc(C#N)cc2)[C@@H]2C[C@H]2C(=O)N[C@H]2C[C@H](C(F)(F)F)Oc3ccccc32)C(N)=N1.
What is the InChIKey of trans-(1R,2R)-2-[(R)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-(4-cyanophenyl)methyl]-N-[(2R,4S)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide?
The InChIKey is GGJSUOLSEJZSBJ-DEHYRCKRSA-N. The full InChI is InChI=1S/C28H28F3N5O3/c1-27(2)13-23(37)36(26(33)35-27)24(16-9-7-15(14-32)8-10-16)18-11-19(18)25(38)34-20-12-22(28(29,30)31)39-21-6-4-3-5-17(20)21/h3-10,18-20,22,24H,11-13H2,1-2H3,(H2,33,35)(H,34,38)/t18-,19-,20+,22-,24+/m1/s1.
What are the key properties of trans-(1R,2R)-2-[(R)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-(4-cyanophenyl)methyl]-N-[(2R,4S)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide?
trans-(1R,2R)-2-[(R)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-(4-cyanophenyl)methyl]-N-[(2R,4S)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide has a molecular weight of 539.56 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[(R)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-(4-cyanophenyl)methyl]-N-[(2R,4S)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 166591153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).