2-[(1S,5R)-3-[3-(difluoromethyl)-5-[(2S)-2-methylazetidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid

C18H21F2N5O2 — CID 167146138

IUPAC2-[(1S,5R)-3-[3-(difluoromethyl)-5-[(2S)-2-methylazetidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
SMILESC[C@H]1CCN1c1cc(N2C[C@@H]3C(CC(=O)O)[C@@H]3C2)n2ncc(C(F)F)c2n1
InChIInChI=1S/C18H21F2N5O2/c1-9-2-3-24(9)14-5-15(25-18(22-14)11(6-21-25)17(19)20)23-7-12-10(4-16(26)27)13(12)8-23/h5-6,9-10,12-13,17H,2-4,7-8H2,1H3,(H,26,27)/t9-,10?,12-,13+/m0/s1
InChIKeyIZQQRGOHDKWNAM-FZMOHWGLSA-N
MW377.40 g/mol
LogP2.42
Rot. Bonds5

About 2-[(1S,5R)-3-[3-(difluoromethyl)-5-[(2S)-2-methylazetidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid

2-[(1S,5R)-3-[3-(difluoromethyl)-5-[(2S)-2-methylazetidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid (PubChem CID 167146138) has the molecular formula C18H21F2N5O2 and a molecular weight of 377.40 g/mol. Its IUPAC name is 2-[(1S,5R)-3-[3-(difluoromethyl)-5-[(2S)-2-methylazetidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,5R)-3-[3-(difluoromethyl)-5-[(2S)-2-methylazetidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
PubChem CID167146138
Molecular FormulaC18H21F2N5O2
Molecular Weight377.40 g/mol
Exact Mass377.17
IUPAC Name2-[(1S,5R)-3-[3-(difluoromethyl)-5-[(2S)-2-methylazetidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
SMILESC[C@H]1CCN1c1cc(N2C[C@@H]3C(CC(=O)O)[C@@H]3C2)n2ncc(C(F)F)c2n1
InChIInChI=1S/C18H21F2N5O2/c1-9-2-3-24(9)14-5-15(25-18(22-14)11(6-21-25)17(19)20)23-7-12-10(4-16(26)27)13(12)8-23/h5-6,9-10,12-13,17H,2-4,7-8H2,1H3,(H,26,27)/t9-,10?,12-,13+/m0/s1
InChIKeyIZQQRGOHDKWNAM-FZMOHWGLSA-N
XLogP2.42
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-[(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-[3-[5-cyano-4-(difluoromethyl)-6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
CID 142773187
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-[(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-[(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
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-[3-[2-(1,1-difluoroethyl)-6-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-4-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
CID 142773179
2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]acetic acid
CID 175435462
2-[3-[2-(azetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
CID 142773171
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
2-[(1S,5R)-3-[5-ethynyl-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.1]heptan-6-yl]acetic acid
CID 167408896

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R)-3-[3-(difluoromethyl)-5-[(2S)-2-methylazetidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
The IUPAC name of 2-[(1S,5R)-3-[3-(difluoromethyl)-5-[(2S)-2-methylazetidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid (CID 167146138) is 2-[(1S,5R)-3-[3-(difluoromethyl)-5-[(2S)-2-methylazetidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid.
What is the SMILES notation for 2-[(1S,5R)-3-[3-(difluoromethyl)-5-[(2S)-2-methylazetidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
The canonical SMILES for 2-[(1S,5R)-3-[3-(difluoromethyl)-5-[(2S)-2-methylazetidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid is C[C@H]1CCN1c1cc(N2C[C@@H]3C(CC(=O)O)[C@@H]3C2)n2ncc(C(F)F)c2n1.
What is the InChIKey of 2-[(1S,5R)-3-[3-(difluoromethyl)-5-[(2S)-2-methylazetidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
The InChIKey is IZQQRGOHDKWNAM-FZMOHWGLSA-N. The full InChI is InChI=1S/C18H21F2N5O2/c1-9-2-3-24(9)14-5-15(25-18(22-14)11(6-21-25)17(19)20)23-7-12-10(4-16(26)27)13(12)8-23/h5-6,9-10,12-13,17H,2-4,7-8H2,1H3,(H,26,27)/t9-,10?,12-,13+/m0/s1.
What are the key properties of 2-[(1S,5R)-3-[3-(difluoromethyl)-5-[(2S)-2-methylazetidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
2-[(1S,5R)-3-[3-(difluoromethyl)-5-[(2S)-2-methylazetidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid has a molecular weight of 377.40 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R)-3-[3-(difluoromethyl)-5-[(2S)-2-methylazetidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid is sourced from PubChem (CID 167146138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).