5-chloro-4-[5-[(2-fluorophenoxy)methyl]-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-N-(2-methylpyrazol-3-yl)pyridin-2-amine

C25H22ClFN8O — CID 155376343

IUPAC5-chloro-4-[5-[(2-fluorophenoxy)methyl]-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-N-(2-methylpyrazol-3-yl)pyridin-2-amine
SMILESCn1nccc1Nc1cc(-c2cc3n(c2)CCCn2c(COc4ccccc4F)nnc2-3)c(Cl)cn1
InChIInChI=1S/C25H22ClFN8O/c1-33-23(7-8-29-33)30-22-12-17(18(26)13-28-22)16-11-20-25-32-31-24(35(25)10-4-9-34(20)14-16)15-36-21-6-3-2-5-19(21)27/h2-3,5-8,11-14H,4,9-10,15H2,1H3,(H,28,30)
InChIKeyWCITZBNPNMLRTI-UHFFFAOYSA-N
MW504.96 g/mol
LogP5.06
Rot. Bonds6

About 5-chloro-4-[5-[(2-fluorophenoxy)methyl]-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-N-(2-methylpyrazol-3-yl)pyridin-2-amine

5-chloro-4-[5-[(2-fluorophenoxy)methyl]-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-N-(2-methylpyrazol-3-yl)pyridin-2-amine (PubChem CID 155376343) has the molecular formula C25H22ClFN8O and a molecular weight of 504.96 g/mol. Its IUPAC name is 5-chloro-4-[5-[(2-fluorophenoxy)methyl]-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-N-(2-methylpyrazol-3-yl)pyridin-2-amine.

Molecular Properties

Compound Name5-chloro-4-[5-[(2-fluorophenoxy)methyl]-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-N-(2-methylpyrazol-3-yl)pyridin-2-amine
PubChem CID155376343
Molecular FormulaC25H22ClFN8O
Molecular Weight504.96 g/mol
Exact Mass504.16
IUPAC Name5-chloro-4-[5-[(2-fluorophenoxy)methyl]-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-N-(2-methylpyrazol-3-yl)pyridin-2-amine
SMILESCn1nccc1Nc1cc(-c2cc3n(c2)CCCn2c(COc4ccccc4F)nnc2-3)c(Cl)cn1
InChIInChI=1S/C25H22ClFN8O/c1-33-23(7-8-29-33)30-22-12-17(18(26)13-28-22)16-11-20-25-32-31-24(35(25)10-4-9-34(20)14-16)15-36-21-6-3-2-5-19(21)27/h2-3,5-8,11-14H,4,9-10,15H2,1H3,(H,28,30)
InChIKeyWCITZBNPNMLRTI-UHFFFAOYSA-N
XLogP5.06
TPSA87.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.96
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-chloro-4-[5-[(2-fluorophenoxy)methyl]-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-N-(2-methylpyrazol-3-yl)pyridin-2-amine with MolForge

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Related Compounds

5-chloro-4-[5-[(2-fluorophenyl)methyl]-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-N-(2-methylpyrazol-3-yl)pyridin-2-amine
CID 155376375
5-chloro-N-(2-methylpyrazol-3-yl)-4-[5-(1,1,2,2-tetrafluoroethyl)-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]pyridin-2-amine
CID 155376657
5-chloro-4-[8,8-difluoro-5-[1-(1-fluoroethyl)cyclobutyl]-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-N-(2-methylpyrazol-3-yl)pyridin-2-amine
CID 155376468
5-chloro-4-[8,8-difluoro-5-(3-fluoro-2,3-dimethylbutan-2-yl)-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-N-(2-methylpyrazol-3-yl)pyridin-2-amine
CID 155376444
5-chloro-N-(2-methylpyrazol-3-yl)-4-[(7S)-7-methyl-5-[1-(2,2,2-trifluoroethyl)cyclobutyl]-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]pyridin-2-amine
CID 155376413
7-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-2-[[4,5-difluoro-2-(hydroxymethyl)phenyl]methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 146270496
7-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-2-[(3-fluorophenyl)methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 146270387
4-[(8S)-5-[difluoro-(2-fluorophenyl)methyl]-8-fluoro-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-5-methyl-N-(2-methylpyrazol-3-yl)pyridin-2-amine;sulfane
CID 167638252
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
4-[(7R)-5-[difluoro-(2-fluorophenyl)methyl]-7-(fluoromethyl)-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methyl-N-(2-methylpyrazol-3-yl)pyridin-2-amine
CID 165375774
4-[(7R)-5-(1,1-difluoropropyl)-7-(fluoromethyl)-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methyl-N-(2-methylpyrazol-3-yl)pyridin-2-amine
CID 155376301
5-fluoro-4-[(8S)-8-fluoro-5-[1-(trifluoromethyl)cyclobutyl]-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-N-(2-methylpyrazol-3-yl)pyridin-2-amine
CID 155376624

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[5-[(2-fluorophenoxy)methyl]-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-N-(2-methylpyrazol-3-yl)pyridin-2-amine?
The IUPAC name of 5-chloro-4-[5-[(2-fluorophenoxy)methyl]-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-N-(2-methylpyrazol-3-yl)pyridin-2-amine (CID 155376343) is 5-chloro-4-[5-[(2-fluorophenoxy)methyl]-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-N-(2-methylpyrazol-3-yl)pyridin-2-amine.
What is the SMILES notation for 5-chloro-4-[5-[(2-fluorophenoxy)methyl]-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-N-(2-methylpyrazol-3-yl)pyridin-2-amine?
The canonical SMILES for 5-chloro-4-[5-[(2-fluorophenoxy)methyl]-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-N-(2-methylpyrazol-3-yl)pyridin-2-amine is Cn1nccc1Nc1cc(-c2cc3n(c2)CCCn2c(COc4ccccc4F)nnc2-3)c(Cl)cn1.
What is the InChIKey of 5-chloro-4-[5-[(2-fluorophenoxy)methyl]-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-N-(2-methylpyrazol-3-yl)pyridin-2-amine?
The InChIKey is WCITZBNPNMLRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN8O/c1-33-23(7-8-29-33)30-22-12-17(18(26)13-28-22)16-11-20-25-32-31-24(35(25)10-4-9-34(20)14-16)15-36-21-6-3-2-5-19(21)27/h2-3,5-8,11-14H,4,9-10,15H2,1H3,(H,28,30).
What are the key properties of 5-chloro-4-[5-[(2-fluorophenoxy)methyl]-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-N-(2-methylpyrazol-3-yl)pyridin-2-amine?
5-chloro-4-[5-[(2-fluorophenoxy)methyl]-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-N-(2-methylpyrazol-3-yl)pyridin-2-amine has a molecular weight of 504.96 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[5-[(2-fluorophenoxy)methyl]-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-N-(2-methylpyrazol-3-yl)pyridin-2-amine is sourced from PubChem (CID 155376343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).