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

C19H24F2N4O2 — CID 175435456

IUPAC2-[(1S,5R)-3-[6-[cyclopropyl(difluoro)methyl]-2-[(2S)-2-methylazetidin-1-yl]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)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+/m0/s1
InChIKeyCNPRXUHXVQQHDK-HLVVYCRESA-N
MW378.42 g/mol
LogP2.73
Rot. Bonds6

About 2-[(1S,5R)-3-[6-[cyclopropyl(difluoro)methyl]-2-[(2S)-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-[(2S)-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid (PubChem CID 175435456) 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-[(2S)-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-[(2S)-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
PubChem CID175435456
Molecular FormulaC19H24F2N4O2
Molecular Weight378.42 g/mol
Exact Mass378.19
IUPAC Name2-[(1S,5R)-3-[6-[cyclopropyl(difluoro)methyl]-2-[(2S)-2-methylazetidin-1-yl]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)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+/m0/s1
InChIKeyCNPRXUHXVQQHDK-HLVVYCRESA-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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R)-3-[6-[cyclopropyl(difluoro)methyl]-2-[(2S)-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-[(2S)-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid (CID 175435456) is 2-[(1S,5R)-3-[6-[cyclopropyl(difluoro)methyl]-2-[(2S)-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-[(2S)-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-[(2S)-2-methylazetidin-1-yl]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)cc(C(F)(F)C2CC2)n1.
What is the InChIKey of 2-[(1S,5R)-3-[6-[cyclopropyl(difluoro)methyl]-2-[(2S)-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
The InChIKey is CNPRXUHXVQQHDK-HLVVYCRESA-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+/m0/s1.
What are the key properties of 2-[(1S,5R)-3-[6-[cyclopropyl(difluoro)methyl]-2-[(2S)-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-[(2S)-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-[(2S)-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid is sourced from PubChem (CID 175435456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).