1-[3-amino-3-[3-(2-chloro-6-fluorophenyl)-2,6-difluoro-5-methylphenyl]-4-methylpentan-2-yl]-5-[2-(3-fluoroazetidin-1-yl)ethyl]-4-propan-2-ylpyrimidin-2-one

C31H37ClF4N4O — CID 175440515

IUPAC1-[3-amino-3-[3-(2-chloro-6-fluorophenyl)-2,6-difluoro-5-methylphenyl]-4-methylpentan-2-yl]-5-[2-(3-fluoroazetidin-1-yl)ethyl]-4-propan-2-ylpyrimidin-2-one
SMILESCc1cc(-c2c(F)cccc2Cl)c(F)c(C(N)(C(C)C)C(C)n2cc(CCN3CC(F)C3)c(C(C)C)nc2=O)c1F
InChIInChI=1S/C31H37ClF4N4O/c1-16(2)29-20(10-11-39-14-21(33)15-39)13-40(30(41)38-29)19(6)31(37,17(3)4)26-27(35)18(5)12-22(28(26)36)25-23(32)8-7-9-24(25)34/h7-9,12-13,16-17,19,21H,10-11,14-15,37H2,1-6H3
InChIKeyNLBDAAQNGBVGFV-UHFFFAOYSA-N
MW593.11 g/mol
LogP6.68
Rot. Bonds9

About 1-[3-amino-3-[3-(2-chloro-6-fluorophenyl)-2,6-difluoro-5-methylphenyl]-4-methylpentan-2-yl]-5-[2-(3-fluoroazetidin-1-yl)ethyl]-4-propan-2-ylpyrimidin-2-one

1-[3-amino-3-[3-(2-chloro-6-fluorophenyl)-2,6-difluoro-5-methylphenyl]-4-methylpentan-2-yl]-5-[2-(3-fluoroazetidin-1-yl)ethyl]-4-propan-2-ylpyrimidin-2-one (PubChem CID 175440515) has the molecular formula C31H37ClF4N4O and a molecular weight of 593.11 g/mol. Its IUPAC name is 1-[3-amino-3-[3-(2-chloro-6-fluorophenyl)-2,6-difluoro-5-methylphenyl]-4-methylpentan-2-yl]-5-[2-(3-fluoroazetidin-1-yl)ethyl]-4-propan-2-ylpyrimidin-2-one.

Molecular Properties

Compound Name1-[3-amino-3-[3-(2-chloro-6-fluorophenyl)-2,6-difluoro-5-methylphenyl]-4-methylpentan-2-yl]-5-[2-(3-fluoroazetidin-1-yl)ethyl]-4-propan-2-ylpyrimidin-2-one
PubChem CID175440515
Molecular FormulaC31H37ClF4N4O
Molecular Weight593.11 g/mol
Exact Mass592.26
IUPAC Name1-[3-amino-3-[3-(2-chloro-6-fluorophenyl)-2,6-difluoro-5-methylphenyl]-4-methylpentan-2-yl]-5-[2-(3-fluoroazetidin-1-yl)ethyl]-4-propan-2-ylpyrimidin-2-one
SMILESCc1cc(-c2c(F)cccc2Cl)c(F)c(C(N)(C(C)C)C(C)n2cc(CCN3CC(F)C3)c(C(C)C)nc2=O)c1F
InChIInChI=1S/C31H37ClF4N4O/c1-16(2)29-20(10-11-39-14-21(33)15-39)13-40(30(41)38-29)19(6)31(37,17(3)4)26-27(35)18(5)12-22(28(26)36)25-23(32)8-7-9-24(25)34/h7-9,12-13,16-17,19,21H,10-11,14-15,37H2,1-6H3
InChIKeyNLBDAAQNGBVGFV-UHFFFAOYSA-N
XLogP6.68
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.11
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-3-[3-(2-chloro-6-fluorophenyl)-2,6-difluoro-5-methylphenyl]-4-methylpentan-2-yl]-5-[2-(3-fluoroazetidin-1-yl)ethyl]-4-propan-2-ylpyrimidin-2-one?
The IUPAC name of 1-[3-amino-3-[3-(2-chloro-6-fluorophenyl)-2,6-difluoro-5-methylphenyl]-4-methylpentan-2-yl]-5-[2-(3-fluoroazetidin-1-yl)ethyl]-4-propan-2-ylpyrimidin-2-one (CID 175440515) is 1-[3-amino-3-[3-(2-chloro-6-fluorophenyl)-2,6-difluoro-5-methylphenyl]-4-methylpentan-2-yl]-5-[2-(3-fluoroazetidin-1-yl)ethyl]-4-propan-2-ylpyrimidin-2-one.
What is the SMILES notation for 1-[3-amino-3-[3-(2-chloro-6-fluorophenyl)-2,6-difluoro-5-methylphenyl]-4-methylpentan-2-yl]-5-[2-(3-fluoroazetidin-1-yl)ethyl]-4-propan-2-ylpyrimidin-2-one?
The canonical SMILES for 1-[3-amino-3-[3-(2-chloro-6-fluorophenyl)-2,6-difluoro-5-methylphenyl]-4-methylpentan-2-yl]-5-[2-(3-fluoroazetidin-1-yl)ethyl]-4-propan-2-ylpyrimidin-2-one is Cc1cc(-c2c(F)cccc2Cl)c(F)c(C(N)(C(C)C)C(C)n2cc(CCN3CC(F)C3)c(C(C)C)nc2=O)c1F.
What is the InChIKey of 1-[3-amino-3-[3-(2-chloro-6-fluorophenyl)-2,6-difluoro-5-methylphenyl]-4-methylpentan-2-yl]-5-[2-(3-fluoroazetidin-1-yl)ethyl]-4-propan-2-ylpyrimidin-2-one?
The InChIKey is NLBDAAQNGBVGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClF4N4O/c1-16(2)29-20(10-11-39-14-21(33)15-39)13-40(30(41)38-29)19(6)31(37,17(3)4)26-27(35)18(5)12-22(28(26)36)25-23(32)8-7-9-24(25)34/h7-9,12-13,16-17,19,21H,10-11,14-15,37H2,1-6H3.
What are the key properties of 1-[3-amino-3-[3-(2-chloro-6-fluorophenyl)-2,6-difluoro-5-methylphenyl]-4-methylpentan-2-yl]-5-[2-(3-fluoroazetidin-1-yl)ethyl]-4-propan-2-ylpyrimidin-2-one?
1-[3-amino-3-[3-(2-chloro-6-fluorophenyl)-2,6-difluoro-5-methylphenyl]-4-methylpentan-2-yl]-5-[2-(3-fluoroazetidin-1-yl)ethyl]-4-propan-2-ylpyrimidin-2-one has a molecular weight of 593.11 g/mol, XLogP of 6.68, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-3-[3-(2-chloro-6-fluorophenyl)-2,6-difluoro-5-methylphenyl]-4-methylpentan-2-yl]-5-[2-(3-fluoroazetidin-1-yl)ethyl]-4-propan-2-ylpyrimidin-2-one is sourced from PubChem (CID 175440515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).