3-[8-(4,4-difluorocyclohexyl)-2-[(7-fluoro-1H-indazol-5-yl)amino]-7-methyl-6-oxo-7H-pteridin-5-yl]benzonitrile

C27H23F3N8O — CID 123361483

IUPAC3-[8-(4,4-difluorocyclohexyl)-2-[(7-fluoro-1H-indazol-5-yl)amino]-7-methyl-6-oxo-7H-pteridin-5-yl]benzonitrile
SMILESCC1C(=O)N(c2cccc(C#N)c2)c2cnc(Nc3cc(F)c4[nH]ncc4c3)nc2N1C1CCC(F)(F)CC1
InChIInChI=1S/C27H23F3N8O/c1-15-25(39)38(20-4-2-3-16(9-20)12-31)22-14-32-26(34-18-10-17-13-33-36-23(17)21(28)11-18)35-24(22)37(15)19-5-7-27(29,30)8-6-19/h2-4,9-11,13-15,19H,5-8H2,1H3,(H,33,36)(H,32,34,35)
InChIKeyDDIXHQJHZBCMCA-UHFFFAOYSA-N
MW532.53 g/mol
LogP5.56
Rot. Bonds4

About 3-[8-(4,4-difluorocyclohexyl)-2-[(7-fluoro-1H-indazol-5-yl)amino]-7-methyl-6-oxo-7H-pteridin-5-yl]benzonitrile

3-[8-(4,4-difluorocyclohexyl)-2-[(7-fluoro-1H-indazol-5-yl)amino]-7-methyl-6-oxo-7H-pteridin-5-yl]benzonitrile (PubChem CID 123361483) has the molecular formula C27H23F3N8O and a molecular weight of 532.53 g/mol. Its IUPAC name is 3-[8-(4,4-difluorocyclohexyl)-2-[(7-fluoro-1H-indazol-5-yl)amino]-7-methyl-6-oxo-7H-pteridin-5-yl]benzonitrile.

Molecular Properties

Compound Name3-[8-(4,4-difluorocyclohexyl)-2-[(7-fluoro-1H-indazol-5-yl)amino]-7-methyl-6-oxo-7H-pteridin-5-yl]benzonitrile
PubChem CID123361483
Molecular FormulaC27H23F3N8O
Molecular Weight532.53 g/mol
Exact Mass532.19
IUPAC Name3-[8-(4,4-difluorocyclohexyl)-2-[(7-fluoro-1H-indazol-5-yl)amino]-7-methyl-6-oxo-7H-pteridin-5-yl]benzonitrile
SMILESCC1C(=O)N(c2cccc(C#N)c2)c2cnc(Nc3cc(F)c4[nH]ncc4c3)nc2N1C1CCC(F)(F)CC1
InChIInChI=1S/C27H23F3N8O/c1-15-25(39)38(20-4-2-3-16(9-20)12-31)22-14-32-26(34-18-10-17-13-33-36-23(17)21(28)11-18)35-24(22)37(15)19-5-7-27(29,30)8-6-19/h2-4,9-11,13-15,19H,5-8H2,1H3,(H,33,36)(H,32,34,35)
InChIKeyDDIXHQJHZBCMCA-UHFFFAOYSA-N
XLogP5.56
TPSA113.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.53
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[8-(4,4-difluorocyclohexyl)-2-[(7-fluoro-1H-indazol-5-yl)amino]-7-methyl-6-oxo-7H-pteridin-5-yl]benzonitrile?
The IUPAC name of 3-[8-(4,4-difluorocyclohexyl)-2-[(7-fluoro-1H-indazol-5-yl)amino]-7-methyl-6-oxo-7H-pteridin-5-yl]benzonitrile (CID 123361483) is 3-[8-(4,4-difluorocyclohexyl)-2-[(7-fluoro-1H-indazol-5-yl)amino]-7-methyl-6-oxo-7H-pteridin-5-yl]benzonitrile.
What is the SMILES notation for 3-[8-(4,4-difluorocyclohexyl)-2-[(7-fluoro-1H-indazol-5-yl)amino]-7-methyl-6-oxo-7H-pteridin-5-yl]benzonitrile?
The canonical SMILES for 3-[8-(4,4-difluorocyclohexyl)-2-[(7-fluoro-1H-indazol-5-yl)amino]-7-methyl-6-oxo-7H-pteridin-5-yl]benzonitrile is CC1C(=O)N(c2cccc(C#N)c2)c2cnc(Nc3cc(F)c4[nH]ncc4c3)nc2N1C1CCC(F)(F)CC1.
What is the InChIKey of 3-[8-(4,4-difluorocyclohexyl)-2-[(7-fluoro-1H-indazol-5-yl)amino]-7-methyl-6-oxo-7H-pteridin-5-yl]benzonitrile?
The InChIKey is DDIXHQJHZBCMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N8O/c1-15-25(39)38(20-4-2-3-16(9-20)12-31)22-14-32-26(34-18-10-17-13-33-36-23(17)21(28)11-18)35-24(22)37(15)19-5-7-27(29,30)8-6-19/h2-4,9-11,13-15,19H,5-8H2,1H3,(H,33,36)(H,32,34,35).
What are the key properties of 3-[8-(4,4-difluorocyclohexyl)-2-[(7-fluoro-1H-indazol-5-yl)amino]-7-methyl-6-oxo-7H-pteridin-5-yl]benzonitrile?
3-[8-(4,4-difluorocyclohexyl)-2-[(7-fluoro-1H-indazol-5-yl)amino]-7-methyl-6-oxo-7H-pteridin-5-yl]benzonitrile has a molecular weight of 532.53 g/mol, XLogP of 5.56, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(4,4-difluorocyclohexyl)-2-[(7-fluoro-1H-indazol-5-yl)amino]-7-methyl-6-oxo-7H-pteridin-5-yl]benzonitrile is sourced from PubChem (CID 123361483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).