4-[(7R)-5-[(2-chlorophenyl)-difluoromethyl]-7-(fluoromethyl)-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-fluoro-N-(2-methylpyrazol-3-yl)pyridin-2-amine

C25H19ClF4N8 — CID 155376637

IUPAC4-[(7R)-5-[(2-chlorophenyl)-difluoromethyl]-7-(fluoromethyl)-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-fluoro-N-(2-methylpyrazol-3-yl)pyridin-2-amine
SMILESCn1nccc1Nc1cc(-c2cc3n(c2)C[C@H](CF)n2c-3nnc2C(F)(F)c2ccccc2Cl)c(F)cn1
InChIInChI=1S/C25H19ClF4N8/c1-36-22(6-7-32-36)33-21-9-16(19(28)11-31-21)14-8-20-23-34-35-24(38(23)15(10-27)13-37(20)12-14)25(29,30)17-4-2-3-5-18(17)26/h2-9,11-12,15H,10,13H2,1H3,(H,31,33)/t15-/m0/s1
InChIKeyBQIAEIHBBANFQG-HNNXBMFYSA-N
MW542.93 g/mol
LogP5.74
Rot. Bonds6

About 4-[(7R)-5-[(2-chlorophenyl)-difluoromethyl]-7-(fluoromethyl)-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-fluoro-N-(2-methylpyrazol-3-yl)pyridin-2-amine

4-[(7R)-5-[(2-chlorophenyl)-difluoromethyl]-7-(fluoromethyl)-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-fluoro-N-(2-methylpyrazol-3-yl)pyridin-2-amine (PubChem CID 155376637) has the molecular formula C25H19ClF4N8 and a molecular weight of 542.93 g/mol. Its IUPAC name is 4-[(7R)-5-[(2-chlorophenyl)-difluoromethyl]-7-(fluoromethyl)-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-fluoro-N-(2-methylpyrazol-3-yl)pyridin-2-amine.

Molecular Properties

Compound Name4-[(7R)-5-[(2-chlorophenyl)-difluoromethyl]-7-(fluoromethyl)-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-fluoro-N-(2-methylpyrazol-3-yl)pyridin-2-amine
PubChem CID155376637
Molecular FormulaC25H19ClF4N8
Molecular Weight542.93 g/mol
Exact Mass542.14
IUPAC Name4-[(7R)-5-[(2-chlorophenyl)-difluoromethyl]-7-(fluoromethyl)-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-fluoro-N-(2-methylpyrazol-3-yl)pyridin-2-amine
SMILESCn1nccc1Nc1cc(-c2cc3n(c2)C[C@H](CF)n2c-3nnc2C(F)(F)c2ccccc2Cl)c(F)cn1
InChIInChI=1S/C25H19ClF4N8/c1-36-22(6-7-32-36)33-21-9-16(19(28)11-31-21)14-8-20-23-34-35-24(38(23)15(10-27)13-37(20)12-14)25(29,30)17-4-2-3-5-18(17)26/h2-9,11-12,15H,10,13H2,1H3,(H,31,33)/t15-/m0/s1
InChIKeyBQIAEIHBBANFQG-HNNXBMFYSA-N
XLogP5.74
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.93
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[(7R)-5-[(2-chlorophenyl)-difluoromethyl]-7-(fluoromethyl)-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-fluoro-N-(2-methylpyrazol-3-yl)pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(7R)-5-[(2-chlorophenyl)-difluoromethyl]-7-(fluoromethyl)-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-fluoro-N-(2-methylpyrazol-3-yl)pyridin-2-amine?
The IUPAC name of 4-[(7R)-5-[(2-chlorophenyl)-difluoromethyl]-7-(fluoromethyl)-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-fluoro-N-(2-methylpyrazol-3-yl)pyridin-2-amine (CID 155376637) is 4-[(7R)-5-[(2-chlorophenyl)-difluoromethyl]-7-(fluoromethyl)-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-fluoro-N-(2-methylpyrazol-3-yl)pyridin-2-amine.
What is the SMILES notation for 4-[(7R)-5-[(2-chlorophenyl)-difluoromethyl]-7-(fluoromethyl)-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-fluoro-N-(2-methylpyrazol-3-yl)pyridin-2-amine?
The canonical SMILES for 4-[(7R)-5-[(2-chlorophenyl)-difluoromethyl]-7-(fluoromethyl)-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-fluoro-N-(2-methylpyrazol-3-yl)pyridin-2-amine is Cn1nccc1Nc1cc(-c2cc3n(c2)C[C@H](CF)n2c-3nnc2C(F)(F)c2ccccc2Cl)c(F)cn1.
What is the InChIKey of 4-[(7R)-5-[(2-chlorophenyl)-difluoromethyl]-7-(fluoromethyl)-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-fluoro-N-(2-methylpyrazol-3-yl)pyridin-2-amine?
The InChIKey is BQIAEIHBBANFQG-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H19ClF4N8/c1-36-22(6-7-32-36)33-21-9-16(19(28)11-31-21)14-8-20-23-34-35-24(38(23)15(10-27)13-37(20)12-14)25(29,30)17-4-2-3-5-18(17)26/h2-9,11-12,15H,10,13H2,1H3,(H,31,33)/t15-/m0/s1.
What are the key properties of 4-[(7R)-5-[(2-chlorophenyl)-difluoromethyl]-7-(fluoromethyl)-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-fluoro-N-(2-methylpyrazol-3-yl)pyridin-2-amine?
4-[(7R)-5-[(2-chlorophenyl)-difluoromethyl]-7-(fluoromethyl)-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-fluoro-N-(2-methylpyrazol-3-yl)pyridin-2-amine has a molecular weight of 542.93 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7R)-5-[(2-chlorophenyl)-difluoromethyl]-7-(fluoromethyl)-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-fluoro-N-(2-methylpyrazol-3-yl)pyridin-2-amine is sourced from PubChem (CID 155376637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).