2-[5-(2-chlorophenyl)-1-[[3-[(3-fluoroazetidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-5-[(3-fluoroazetidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile

C37H32ClF2N7O — CID 175273791

IUPAC2-[5-(2-chlorophenyl)-1-[[3-[(3-fluoroazetidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-5-[(3-fluoroazetidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile
SMILESCC1C(c2ccccc2Cl)=CC=CC1(Nc1nccc2cc(CN3CC(F)C3)cnc12)c1nc2cc(CN3CC(F)C3)cc(C#N)c2o1
InChIInChI=1S/C37H32ClF2N7O/c1-22-29(30-5-2-3-7-31(30)38)6-4-9-37(22,36-44-32-13-23(16-46-18-27(39)19-46)11-26(14-41)34(32)48-36)45-35-33-25(8-10-42-35)12-24(15-43-33)17-47-20-28(40)21-47/h2-13,15,22,27-28H,16-21H2,1H3,(H,42,45)
InChIKeyDAOHUZWRKGXHIT-UHFFFAOYSA-N
MW664.16 g/mol
LogP7.20
Rot. Bonds8

About 2-[5-(2-chlorophenyl)-1-[[3-[(3-fluoroazetidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-5-[(3-fluoroazetidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile

2-[5-(2-chlorophenyl)-1-[[3-[(3-fluoroazetidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-5-[(3-fluoroazetidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile (PubChem CID 175273791) has the molecular formula C37H32ClF2N7O and a molecular weight of 664.16 g/mol. Its IUPAC name is 2-[5-(2-chlorophenyl)-1-[[3-[(3-fluoroazetidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-5-[(3-fluoroazetidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile.

Molecular Properties

Compound Name2-[5-(2-chlorophenyl)-1-[[3-[(3-fluoroazetidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-5-[(3-fluoroazetidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile
PubChem CID175273791
Molecular FormulaC37H32ClF2N7O
Molecular Weight664.16 g/mol
Exact Mass663.23
IUPAC Name2-[5-(2-chlorophenyl)-1-[[3-[(3-fluoroazetidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-5-[(3-fluoroazetidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile
SMILESCC1C(c2ccccc2Cl)=CC=CC1(Nc1nccc2cc(CN3CC(F)C3)cnc12)c1nc2cc(CN3CC(F)C3)cc(C#N)c2o1
InChIInChI=1S/C37H32ClF2N7O/c1-22-29(30-5-2-3-7-31(30)38)6-4-9-37(22,36-44-32-13-23(16-46-18-27(39)19-46)11-26(14-41)34(32)48-36)45-35-33-25(8-10-42-35)12-24(15-43-33)17-47-20-28(40)21-47/h2-13,15,22,27-28H,16-21H2,1H3,(H,42,45)
InChIKeyDAOHUZWRKGXHIT-UHFFFAOYSA-N
XLogP7.20
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.16
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[5-(2-chlorophenyl)-1-[[3-[(3-fluoroazetidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-5-[(3-fluoroazetidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-chlorophenyl)-1-[[3-[(3-fluoroazetidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-5-[(3-fluoroazetidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile?
The IUPAC name of 2-[5-(2-chlorophenyl)-1-[[3-[(3-fluoroazetidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-5-[(3-fluoroazetidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile (CID 175273791) is 2-[5-(2-chlorophenyl)-1-[[3-[(3-fluoroazetidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-5-[(3-fluoroazetidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile.
What is the SMILES notation for 2-[5-(2-chlorophenyl)-1-[[3-[(3-fluoroazetidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-5-[(3-fluoroazetidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile?
The canonical SMILES for 2-[5-(2-chlorophenyl)-1-[[3-[(3-fluoroazetidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-5-[(3-fluoroazetidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile is CC1C(c2ccccc2Cl)=CC=CC1(Nc1nccc2cc(CN3CC(F)C3)cnc12)c1nc2cc(CN3CC(F)C3)cc(C#N)c2o1.
What is the InChIKey of 2-[5-(2-chlorophenyl)-1-[[3-[(3-fluoroazetidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-5-[(3-fluoroazetidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile?
The InChIKey is DAOHUZWRKGXHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32ClF2N7O/c1-22-29(30-5-2-3-7-31(30)38)6-4-9-37(22,36-44-32-13-23(16-46-18-27(39)19-46)11-26(14-41)34(32)48-36)45-35-33-25(8-10-42-35)12-24(15-43-33)17-47-20-28(40)21-47/h2-13,15,22,27-28H,16-21H2,1H3,(H,42,45).
What are the key properties of 2-[5-(2-chlorophenyl)-1-[[3-[(3-fluoroazetidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-5-[(3-fluoroazetidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile?
2-[5-(2-chlorophenyl)-1-[[3-[(3-fluoroazetidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-5-[(3-fluoroazetidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile has a molecular weight of 664.16 g/mol, XLogP of 7.20, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-chlorophenyl)-1-[[3-[(3-fluoroazetidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-5-[(3-fluoroazetidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile is sourced from PubChem (CID 175273791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).