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

C19H24F2N4O2 — CID 175435461

IUPAC2-[(1S,5R)-3-[6-[cyclopropyl(difluoro)methyl]-2-(2-methylazetidin-1-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
SMILESCC1CCN1c1nc(N2C[C@@H]3C(CC(=O)O)[C@@H]3C2)cc(C(F)(F)C2CC2)n1
InChIInChI=1S/C19H24F2N4O2/c1-10-4-5-25(10)18-22-15(19(20,21)11-2-3-11)7-16(23-18)24-8-13-12(6-17(26)27)14(13)9-24/h7,10-14H,2-6,8-9H2,1H3,(H,26,27)/t10?,12?,13-,14+
InChIKeyCNPRXUHXVQQHDK-SPJWRBLHSA-N
MW378.42 g/mol
LogP2.73
Rot. Bonds6

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

2-[(1S,5R)-3-[6-[cyclopropyl(difluoro)methyl]-2-(2-methylazetidin-1-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid (PubChem CID 175435461) has the molecular formula C19H24F2N4O2 and a molecular weight of 378.42 g/mol. Its IUPAC name is 2-[(1S,5R)-3-[6-[cyclopropyl(difluoro)methyl]-2-(2-methylazetidin-1-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,5R)-3-[6-[cyclopropyl(difluoro)methyl]-2-(2-methylazetidin-1-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
PubChem CID175435461
Molecular FormulaC19H24F2N4O2
Molecular Weight378.42 g/mol
Exact Mass378.19
IUPAC Name2-[(1S,5R)-3-[6-[cyclopropyl(difluoro)methyl]-2-(2-methylazetidin-1-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
SMILESCC1CCN1c1nc(N2C[C@@H]3C(CC(=O)O)[C@@H]3C2)cc(C(F)(F)C2CC2)n1
InChIInChI=1S/C19H24F2N4O2/c1-10-4-5-25(10)18-22-15(19(20,21)11-2-3-11)7-16(23-18)24-8-13-12(6-17(26)27)14(13)9-24/h7,10-14H,2-6,8-9H2,1H3,(H,26,27)/t10?,12?,13-,14+
InChIKeyCNPRXUHXVQQHDK-SPJWRBLHSA-N
XLogP2.73
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(1S,5R)-3-[6-[cyclopropyl(difluoro)methyl]-2-(2-methylazetidin-1-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid with MolForge

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Related Compounds

Ketohexokinase inhibitor 1
CID 129278694
US10174007, Example 5
CID 129278758
methyl 2-(rel-(1R,5S,6r)-3-(2-((S)-2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl)acetate
CID 129303147
US10174007, Example 8
CID 129278500
US10174007, Example 6
CID 129278511
US10174007, Example 7
CID 129278774
US11634410, Example 47
CID 129303148
US11634410, Example 14
CID 129309712
US11634410, Example 28
CID 129309718
US11634410, Example 17
CID 129309719
US11634410, Example 26
CID 129309721
US11634410, Example 25
CID 129309725

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R)-3-[6-[cyclopropyl(difluoro)methyl]-2-(2-methylazetidin-1-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
The IUPAC name of 2-[(1S,5R)-3-[6-[cyclopropyl(difluoro)methyl]-2-(2-methylazetidin-1-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid (CID 175435461) is 2-[(1S,5R)-3-[6-[cyclopropyl(difluoro)methyl]-2-(2-methylazetidin-1-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid.
What is the SMILES notation for 2-[(1S,5R)-3-[6-[cyclopropyl(difluoro)methyl]-2-(2-methylazetidin-1-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
The canonical SMILES for 2-[(1S,5R)-3-[6-[cyclopropyl(difluoro)methyl]-2-(2-methylazetidin-1-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid is CC1CCN1c1nc(N2C[C@@H]3C(CC(=O)O)[C@@H]3C2)cc(C(F)(F)C2CC2)n1.
What is the InChIKey of 2-[(1S,5R)-3-[6-[cyclopropyl(difluoro)methyl]-2-(2-methylazetidin-1-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
The InChIKey is CNPRXUHXVQQHDK-SPJWRBLHSA-N. The full InChI is InChI=1S/C19H24F2N4O2/c1-10-4-5-25(10)18-22-15(19(20,21)11-2-3-11)7-16(23-18)24-8-13-12(6-17(26)27)14(13)9-24/h7,10-14H,2-6,8-9H2,1H3,(H,26,27)/t10?,12?,13-,14+.
What are the key properties of 2-[(1S,5R)-3-[6-[cyclopropyl(difluoro)methyl]-2-(2-methylazetidin-1-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
2-[(1S,5R)-3-[6-[cyclopropyl(difluoro)methyl]-2-(2-methylazetidin-1-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid has a molecular weight of 378.42 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R)-3-[6-[cyclopropyl(difluoro)methyl]-2-(2-methylazetidin-1-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid is sourced from PubChem (CID 175435461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).