2-[(1S,5R)-3-[5-(4-fluorophenyl)-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid

C22H22F4N4O2 — CID 175435431

IUPAC2-[(1S,5R)-3-[5-(4-fluorophenyl)-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
SMILESC[C@H]1CCN1c1nc(N2C[C@@H]3C(CC(=O)O)[C@@H]3C2)c(-c2ccc(F)cc2)c(C(F)(F)F)n1
InChIInChI=1S/C22H22F4N4O2/c1-11-6-7-30(11)21-27-19(22(24,25)26)18(12-2-4-13(23)5-3-12)20(28-21)29-9-15-14(8-17(31)32)16(15)10-29/h2-5,11,14-16H,6-10H2,1H3,(H,31,32)/t11-,14?,15-,16+/m0/s1
InChIKeyPLSFYNJHJQVTTP-RJPYNODJSA-N
MW450.44 g/mol
LogP4.06
Rot. Bonds5

About 2-[(1S,5R)-3-[5-(4-fluorophenyl)-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid

2-[(1S,5R)-3-[5-(4-fluorophenyl)-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid (PubChem CID 175435431) has the molecular formula C22H22F4N4O2 and a molecular weight of 450.44 g/mol. Its IUPAC name is 2-[(1S,5R)-3-[5-(4-fluorophenyl)-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,5R)-3-[5-(4-fluorophenyl)-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
PubChem CID175435431
Molecular FormulaC22H22F4N4O2
Molecular Weight450.44 g/mol
Exact Mass450.17
IUPAC Name2-[(1S,5R)-3-[5-(4-fluorophenyl)-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
SMILESC[C@H]1CCN1c1nc(N2C[C@@H]3C(CC(=O)O)[C@@H]3C2)c(-c2ccc(F)cc2)c(C(F)(F)F)n1
InChIInChI=1S/C22H22F4N4O2/c1-11-6-7-30(11)21-27-19(22(24,25)26)18(12-2-4-13(23)5-3-12)20(28-21)29-9-15-14(8-17(31)32)16(15)10-29/h2-5,11,14-16H,6-10H2,1H3,(H,31,32)/t11-,14?,15-,16+/m0/s1
InChIKeyPLSFYNJHJQVTTP-RJPYNODJSA-N
XLogP4.06
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.44
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1S,5R)-3-[8,8-difluoro-3-[(2R)-2-methylazetidin-1-yl]-2,4-diazabicyclo[4.2.0]octa-1(6),2,4-trien-5-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
CID 155038834
2-[3-[3-methoxy-2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
CID 167146015
2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]acetic acid
CID 175435462
2-[(1S,5R)-3-[7,7-difluoro-4-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
CID 167146149
2-[(1S,5R)-3-[6-[(2S)-2-methylazetidin-1-yl]-2-(trifluoromethoxy)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
CID 170939512
2-[1-[2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]azetidin-3-yl]acetic acid
CID 156555239
1-[(1S,5R)-3-[7,7-difluoro-2-(2-methylazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-one
CID 164958210
2-[(1R,5S)-3-[2-methyl-6-[(2S)-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
CID 174197461
2-[3-[8,8-difluoro-2-[(2R)-2-methylpiperidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
CID 154663255
8-[[(1R,5S)-3-[5-methyl-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfonyl]-7,8λ4-dithia-9-azabicyclo[4.3.0]nona-1,3,5,8-tetraene
CID 170172218
1-[(1R,5S)-3-[8,8-difluoro-2-(2-methylazetidin-1-yl)-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-one
CID 164958212
2-[(1R,5S)-3-[2-[(2R)-2-ethynylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
CID 130204499

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R)-3-[5-(4-fluorophenyl)-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
The IUPAC name of 2-[(1S,5R)-3-[5-(4-fluorophenyl)-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid (CID 175435431) is 2-[(1S,5R)-3-[5-(4-fluorophenyl)-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid.
What is the SMILES notation for 2-[(1S,5R)-3-[5-(4-fluorophenyl)-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
The canonical SMILES for 2-[(1S,5R)-3-[5-(4-fluorophenyl)-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid is C[C@H]1CCN1c1nc(N2C[C@@H]3C(CC(=O)O)[C@@H]3C2)c(-c2ccc(F)cc2)c(C(F)(F)F)n1.
What is the InChIKey of 2-[(1S,5R)-3-[5-(4-fluorophenyl)-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
The InChIKey is PLSFYNJHJQVTTP-RJPYNODJSA-N. The full InChI is InChI=1S/C22H22F4N4O2/c1-11-6-7-30(11)21-27-19(22(24,25)26)18(12-2-4-13(23)5-3-12)20(28-21)29-9-15-14(8-17(31)32)16(15)10-29/h2-5,11,14-16H,6-10H2,1H3,(H,31,32)/t11-,14?,15-,16+/m0/s1.
What are the key properties of 2-[(1S,5R)-3-[5-(4-fluorophenyl)-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
2-[(1S,5R)-3-[5-(4-fluorophenyl)-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid has a molecular weight of 450.44 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R)-3-[5-(4-fluorophenyl)-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid is sourced from PubChem (CID 175435431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).