N-(2-methylpyrazol-3-yl)-4-[12-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]pyridin-2-amine

C23H20F3N9O — CID 118146245

IUPACN-(2-methylpyrazol-3-yl)-4-[12-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]pyridin-2-amine
SMILESCn1nccc1Nc1cc(-c2cc3n4c(nnc4c2)C(Cn2cc(C(F)(F)F)cn2)CCO3)ccn1
InChIInChI=1S/C23H20F3N9O/c1-33-19(3-6-28-33)30-18-8-14(2-5-27-18)16-9-20-31-32-22-15(4-7-36-21(10-16)35(20)22)12-34-13-17(11-29-34)23(24,25)26/h2-3,5-6,8-11,13,15H,4,7,12H2,1H3,(H,27,30)
InChIKeyDMQHXXOMODRNEV-UHFFFAOYSA-N
MW495.47 g/mol
LogP4.05
Rot. Bonds5

About N-(2-methylpyrazol-3-yl)-4-[12-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]pyridin-2-amine

N-(2-methylpyrazol-3-yl)-4-[12-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]pyridin-2-amine (PubChem CID 118146245) has the molecular formula C23H20F3N9O and a molecular weight of 495.47 g/mol. Its IUPAC name is N-(2-methylpyrazol-3-yl)-4-[12-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]pyridin-2-amine.

Molecular Properties

Compound NameN-(2-methylpyrazol-3-yl)-4-[12-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]pyridin-2-amine
PubChem CID118146245
Molecular FormulaC23H20F3N9O
Molecular Weight495.47 g/mol
Exact Mass495.17
IUPAC NameN-(2-methylpyrazol-3-yl)-4-[12-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]pyridin-2-amine
SMILESCn1nccc1Nc1cc(-c2cc3n4c(nnc4c2)C(Cn2cc(C(F)(F)F)cn2)CCO3)ccn1
InChIInChI=1S/C23H20F3N9O/c1-33-19(3-6-28-33)30-18-8-14(2-5-27-18)16-9-20-31-32-22-15(4-7-36-21(10-16)35(20)22)12-34-13-17(11-29-34)23(24,25)26/h2-3,5-6,8-11,13,15H,4,7,12H2,1H3,(H,27,30)
InChIKeyDMQHXXOMODRNEV-UHFFFAOYSA-N
XLogP4.05
TPSA99.98 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.47
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-(2-methylpyrazol-3-yl)-4-[12-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylpyrazol-3-yl)-4-[12-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]pyridin-2-amine?
The IUPAC name of N-(2-methylpyrazol-3-yl)-4-[12-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]pyridin-2-amine (CID 118146245) is N-(2-methylpyrazol-3-yl)-4-[12-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]pyridin-2-amine.
What is the SMILES notation for N-(2-methylpyrazol-3-yl)-4-[12-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]pyridin-2-amine?
The canonical SMILES for N-(2-methylpyrazol-3-yl)-4-[12-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]pyridin-2-amine is Cn1nccc1Nc1cc(-c2cc3n4c(nnc4c2)C(Cn2cc(C(F)(F)F)cn2)CCO3)ccn1.
What is the InChIKey of N-(2-methylpyrazol-3-yl)-4-[12-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]pyridin-2-amine?
The InChIKey is DMQHXXOMODRNEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N9O/c1-33-19(3-6-28-33)30-18-8-14(2-5-27-18)16-9-20-31-32-22-15(4-7-36-21(10-16)35(20)22)12-34-13-17(11-29-34)23(24,25)26/h2-3,5-6,8-11,13,15H,4,7,12H2,1H3,(H,27,30).
What are the key properties of N-(2-methylpyrazol-3-yl)-4-[12-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]pyridin-2-amine?
N-(2-methylpyrazol-3-yl)-4-[12-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]pyridin-2-amine has a molecular weight of 495.47 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpyrazol-3-yl)-4-[12-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]pyridin-2-amine is sourced from PubChem (CID 118146245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).