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

C16H19ClF2N4O3 — CID 129309723

IUPAC2-[(1R,5S)-3-[5-chloro-6-(difluoromethyl)-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
SMILESC[C@H]1[C@H](O)CN1c1nc(C(F)F)c(Cl)c(N2C[C@@H]3C(CC(=O)O)[C@@H]3C2)n1
InChIInChI=1S/C16H19ClF2N4O3/c1-6-10(24)5-23(6)16-20-13(14(18)19)12(17)15(21-16)22-3-8-7(2-11(25)26)9(8)4-22/h6-10,14,24H,2-5H2,1H3,(H,25,26)/t6-,7?,8-,9+,10+/m0/s1
InChIKeyAFYWUTYXJAQJCX-KYZSINFGSA-N
MW388.80 g/mol
LogP1.79
Rot. Bonds5

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

2-[(1R,5S)-3-[5-chloro-6-(difluoromethyl)-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid (PubChem CID 129309723) has the molecular formula C16H19ClF2N4O3 and a molecular weight of 388.80 g/mol. Its IUPAC name is 2-[(1R,5S)-3-[5-chloro-6-(difluoromethyl)-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R,5S)-3-[5-chloro-6-(difluoromethyl)-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
PubChem CID129309723
Molecular FormulaC16H19ClF2N4O3
Molecular Weight388.80 g/mol
Exact Mass388.11
IUPAC Name2-[(1R,5S)-3-[5-chloro-6-(difluoromethyl)-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
SMILESC[C@H]1[C@H](O)CN1c1nc(C(F)F)c(Cl)c(N2C[C@@H]3C(CC(=O)O)[C@@H]3C2)n1
InChIInChI=1S/C16H19ClF2N4O3/c1-6-10(24)5-23(6)16-20-13(14(18)19)12(17)15(21-16)22-3-8-7(2-11(25)26)9(8)4-22/h6-10,14,24H,2-5H2,1H3,(H,25,26)/t6-,7?,8-,9+,10+/m0/s1
InChIKeyAFYWUTYXJAQJCX-KYZSINFGSA-N
XLogP1.79
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.80
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(1R,5S)-3-[5-chloro-6-(difluoromethyl)-2-[(2S,3R)-3-hydroxy-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 13
CID 129278495
US10174007, Example 8
CID 129278500
US10174007, Example 24
CID 129278696
US10174007, Example 7
CID 129278774
US11634410, Example 47
CID 129303148
US11634410, Example 14
CID 129309712
US11634410, Example 20
CID 129309715
US11634410, Example 16
CID 129309716
US11634410, Example 17
CID 129309719

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5S)-3-[5-chloro-6-(difluoromethyl)-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
The IUPAC name of 2-[(1R,5S)-3-[5-chloro-6-(difluoromethyl)-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid (CID 129309723) is 2-[(1R,5S)-3-[5-chloro-6-(difluoromethyl)-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid.
What is the SMILES notation for 2-[(1R,5S)-3-[5-chloro-6-(difluoromethyl)-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
The canonical SMILES for 2-[(1R,5S)-3-[5-chloro-6-(difluoromethyl)-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid is C[C@H]1[C@H](O)CN1c1nc(C(F)F)c(Cl)c(N2C[C@@H]3C(CC(=O)O)[C@@H]3C2)n1.
What is the InChIKey of 2-[(1R,5S)-3-[5-chloro-6-(difluoromethyl)-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
The InChIKey is AFYWUTYXJAQJCX-KYZSINFGSA-N. The full InChI is InChI=1S/C16H19ClF2N4O3/c1-6-10(24)5-23(6)16-20-13(14(18)19)12(17)15(21-16)22-3-8-7(2-11(25)26)9(8)4-22/h6-10,14,24H,2-5H2,1H3,(H,25,26)/t6-,7?,8-,9+,10+/m0/s1.
What are the key properties of 2-[(1R,5S)-3-[5-chloro-6-(difluoromethyl)-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
2-[(1R,5S)-3-[5-chloro-6-(difluoromethyl)-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid has a molecular weight of 388.80 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5S)-3-[5-chloro-6-(difluoromethyl)-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid is sourced from PubChem (CID 129309723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).