2-[(1S,5R)-3-[7,7-difluoro-2-[(2R)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid

C18H21F3N4O2 — CID 155038827

IUPAC2-[(1S,5R)-3-[7,7-difluoro-2-[(2R)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
SMILESC[C@@H]1C(F)CN1c1nc(N2C[C@@H]3C(CC(=O)O)[C@@H]3C2)c2c(n1)C(F)(F)CC2
InChIInChI=1S/C18H21F3N4O2/c1-8-13(19)7-25(8)17-22-15-9(2-3-18(15,20)21)16(23-17)24-5-11-10(4-14(26)27)12(11)6-24/h8,10-13H,2-7H2,1H3,(H,26,27)/t8-,10?,11-,12+,13?/m1/s1
InChIKeyICUMTCKMKIIWDP-VIWMFIKASA-N
MW382.39 g/mol
LogP2.22
Rot. Bonds4

About 2-[(1S,5R)-3-[7,7-difluoro-2-[(2R)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid

2-[(1S,5R)-3-[7,7-difluoro-2-[(2R)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid (PubChem CID 155038827) has the molecular formula C18H21F3N4O2 and a molecular weight of 382.39 g/mol. Its IUPAC name is 2-[(1S,5R)-3-[7,7-difluoro-2-[(2R)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,5R)-3-[7,7-difluoro-2-[(2R)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
PubChem CID155038827
Molecular FormulaC18H21F3N4O2
Molecular Weight382.39 g/mol
Exact Mass382.16
IUPAC Name2-[(1S,5R)-3-[7,7-difluoro-2-[(2R)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
SMILESC[C@@H]1C(F)CN1c1nc(N2C[C@@H]3C(CC(=O)O)[C@@H]3C2)c2c(n1)C(F)(F)CC2
InChIInChI=1S/C18H21F3N4O2/c1-8-13(19)7-25(8)17-22-15-9(2-3-18(15,20)21)16(23-17)24-5-11-10(4-14(26)27)12(11)6-24/h8,10-13H,2-7H2,1H3,(H,26,27)/t8-,10?,11-,12+,13?/m1/s1
InChIKeyICUMTCKMKIIWDP-VIWMFIKASA-N
XLogP2.22
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(1S,5R)-3-[7,7-difluoro-2-[(2R)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R)-3-[7,7-difluoro-2-[(2R)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
The IUPAC name of 2-[(1S,5R)-3-[7,7-difluoro-2-[(2R)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid (CID 155038827) is 2-[(1S,5R)-3-[7,7-difluoro-2-[(2R)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid.
What is the SMILES notation for 2-[(1S,5R)-3-[7,7-difluoro-2-[(2R)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
The canonical SMILES for 2-[(1S,5R)-3-[7,7-difluoro-2-[(2R)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid is C[C@@H]1C(F)CN1c1nc(N2C[C@@H]3C(CC(=O)O)[C@@H]3C2)c2c(n1)C(F)(F)CC2.
What is the InChIKey of 2-[(1S,5R)-3-[7,7-difluoro-2-[(2R)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
The InChIKey is ICUMTCKMKIIWDP-VIWMFIKASA-N. The full InChI is InChI=1S/C18H21F3N4O2/c1-8-13(19)7-25(8)17-22-15-9(2-3-18(15,20)21)16(23-17)24-5-11-10(4-14(26)27)12(11)6-24/h8,10-13H,2-7H2,1H3,(H,26,27)/t8-,10?,11-,12+,13?/m1/s1.
What are the key properties of 2-[(1S,5R)-3-[7,7-difluoro-2-[(2R)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
2-[(1S,5R)-3-[7,7-difluoro-2-[(2R)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid has a molecular weight of 382.39 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R)-3-[7,7-difluoro-2-[(2R)-3-fluoro-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid is sourced from PubChem (CID 155038827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).