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

C16H19ClF2N4O2 — CID 138374779

IUPAC2-[(1R,5S)-3-[5-chloro-6-(difluoromethyl)-2-[(2S)-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
SMILESC[C@H]1CCN1c1nc(C(F)F)c(Cl)c(N2C[C@@H]3C(CC(=O)O)[C@@H]3C2)n1
InChIInChI=1S/C16H19ClF2N4O2/c1-7-2-3-23(7)16-20-13(14(18)19)12(17)15(21-16)22-5-9-8(4-11(24)25)10(9)6-22/h7-10,14H,2-6H2,1H3,(H,24,25)/t7-,8?,9-,10+/m0/s1
InChIKeyAFUXAZPXNHXKOK-BFARCFIYSA-N
MW372.80 g/mol
LogP2.82
Rot. Bonds5

About 2-[(1R,5S)-3-[5-chloro-6-(difluoromethyl)-2-[(2S)-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)-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid (PubChem CID 138374779) has the molecular formula C16H19ClF2N4O2 and a molecular weight of 372.80 g/mol. Its IUPAC name is 2-[(1R,5S)-3-[5-chloro-6-(difluoromethyl)-2-[(2S)-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)-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
PubChem CID138374779
Molecular FormulaC16H19ClF2N4O2
Molecular Weight372.80 g/mol
Exact Mass372.12
IUPAC Name2-[(1R,5S)-3-[5-chloro-6-(difluoromethyl)-2-[(2S)-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
SMILESC[C@H]1CCN1c1nc(C(F)F)c(Cl)c(N2C[C@@H]3C(CC(=O)O)[C@@H]3C2)n1
InChIInChI=1S/C16H19ClF2N4O2/c1-7-2-3-23(7)16-20-13(14(18)19)12(17)15(21-16)22-5-9-8(4-11(24)25)10(9)6-22/h7-10,14H,2-6H2,1H3,(H,24,25)/t7-,8?,9-,10+/m0/s1
InChIKeyAFUXAZPXNHXKOK-BFARCFIYSA-N
XLogP2.82
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.80
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5S)-3-[5-chloro-6-(difluoromethyl)-2-[(2S)-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)-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid (CID 138374779) is 2-[(1R,5S)-3-[5-chloro-6-(difluoromethyl)-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-[(1R,5S)-3-[5-chloro-6-(difluoromethyl)-2-[(2S)-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)-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid is C[C@H]1CCN1c1nc(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)-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
The InChIKey is AFUXAZPXNHXKOK-BFARCFIYSA-N. The full InChI is InChI=1S/C16H19ClF2N4O2/c1-7-2-3-23(7)16-20-13(14(18)19)12(17)15(21-16)22-5-9-8(4-11(24)25)10(9)6-22/h7-10,14H,2-6H2,1H3,(H,24,25)/t7-,8?,9-,10+/m0/s1.
What are the key properties of 2-[(1R,5S)-3-[5-chloro-6-(difluoromethyl)-2-[(2S)-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)-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid has a molecular weight of 372.80 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5S)-3-[5-chloro-6-(difluoromethyl)-2-[(2S)-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid is sourced from PubChem (CID 138374779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).