4-[(7S)-7-benzyl-5-(3,3,3-trifluoropropyl)-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-chloro-N-(2-methylpyrazol-3-yl)pyridin-2-amine

C27H24ClF3N8 — CID 155376294

IUPAC4-[(7S)-7-benzyl-5-(3,3,3-trifluoropropyl)-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-chloro-N-(2-methylpyrazol-3-yl)pyridin-2-amine
SMILESCn1nccc1Nc1cc(-c2cc3n(c2)C[C@H](Cc2ccccc2)n2c(CCC(F)(F)F)nnc2-3)c(Cl)cn1
InChIInChI=1S/C27H24ClF3N8/c1-37-24(8-10-33-37)34-23-13-20(21(28)14-32-23)18-12-22-26-36-35-25(7-9-27(29,30)31)39(26)19(16-38(22)15-18)11-17-5-3-2-4-6-17/h2-6,8,10,12-15,19H,7,9,11,16H2,1H3,(H,32,34)/t19-/m0/s1
InChIKeyUOJANPPLPVSOBP-IBGZPJMESA-N
MW552.99 g/mol
LogP6.23
Rot. Bonds7

About 4-[(7S)-7-benzyl-5-(3,3,3-trifluoropropyl)-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-chloro-N-(2-methylpyrazol-3-yl)pyridin-2-amine

4-[(7S)-7-benzyl-5-(3,3,3-trifluoropropyl)-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-chloro-N-(2-methylpyrazol-3-yl)pyridin-2-amine (PubChem CID 155376294) has the molecular formula C27H24ClF3N8 and a molecular weight of 552.99 g/mol. Its IUPAC name is 4-[(7S)-7-benzyl-5-(3,3,3-trifluoropropyl)-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-chloro-N-(2-methylpyrazol-3-yl)pyridin-2-amine.

Molecular Properties

Compound Name4-[(7S)-7-benzyl-5-(3,3,3-trifluoropropyl)-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-chloro-N-(2-methylpyrazol-3-yl)pyridin-2-amine
PubChem CID155376294
Molecular FormulaC27H24ClF3N8
Molecular Weight552.99 g/mol
Exact Mass552.18
IUPAC Name4-[(7S)-7-benzyl-5-(3,3,3-trifluoropropyl)-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-chloro-N-(2-methylpyrazol-3-yl)pyridin-2-amine
SMILESCn1nccc1Nc1cc(-c2cc3n(c2)C[C@H](Cc2ccccc2)n2c(CCC(F)(F)F)nnc2-3)c(Cl)cn1
InChIInChI=1S/C27H24ClF3N8/c1-37-24(8-10-33-37)34-23-13-20(21(28)14-32-23)18-12-22-26-36-35-25(7-9-27(29,30)31)39(26)19(16-38(22)15-18)11-17-5-3-2-4-6-17/h2-6,8,10,12-15,19H,7,9,11,16H2,1H3,(H,32,34)/t19-/m0/s1
InChIKeyUOJANPPLPVSOBP-IBGZPJMESA-N
XLogP6.23
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.99
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[(7S)-7-benzyl-5-(3,3,3-trifluoropropyl)-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-chloro-N-(2-methylpyrazol-3-yl)pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(7S)-7-benzyl-5-(3,3,3-trifluoropropyl)-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-chloro-N-(2-methylpyrazol-3-yl)pyridin-2-amine?
The IUPAC name of 4-[(7S)-7-benzyl-5-(3,3,3-trifluoropropyl)-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-chloro-N-(2-methylpyrazol-3-yl)pyridin-2-amine (CID 155376294) is 4-[(7S)-7-benzyl-5-(3,3,3-trifluoropropyl)-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-chloro-N-(2-methylpyrazol-3-yl)pyridin-2-amine.
What is the SMILES notation for 4-[(7S)-7-benzyl-5-(3,3,3-trifluoropropyl)-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-chloro-N-(2-methylpyrazol-3-yl)pyridin-2-amine?
The canonical SMILES for 4-[(7S)-7-benzyl-5-(3,3,3-trifluoropropyl)-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-chloro-N-(2-methylpyrazol-3-yl)pyridin-2-amine is Cn1nccc1Nc1cc(-c2cc3n(c2)C[C@H](Cc2ccccc2)n2c(CCC(F)(F)F)nnc2-3)c(Cl)cn1.
What is the InChIKey of 4-[(7S)-7-benzyl-5-(3,3,3-trifluoropropyl)-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-chloro-N-(2-methylpyrazol-3-yl)pyridin-2-amine?
The InChIKey is UOJANPPLPVSOBP-IBGZPJMESA-N. The full InChI is InChI=1S/C27H24ClF3N8/c1-37-24(8-10-33-37)34-23-13-20(21(28)14-32-23)18-12-22-26-36-35-25(7-9-27(29,30)31)39(26)19(16-38(22)15-18)11-17-5-3-2-4-6-17/h2-6,8,10,12-15,19H,7,9,11,16H2,1H3,(H,32,34)/t19-/m0/s1.
What are the key properties of 4-[(7S)-7-benzyl-5-(3,3,3-trifluoropropyl)-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-chloro-N-(2-methylpyrazol-3-yl)pyridin-2-amine?
4-[(7S)-7-benzyl-5-(3,3,3-trifluoropropyl)-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-chloro-N-(2-methylpyrazol-3-yl)pyridin-2-amine has a molecular weight of 552.99 g/mol, XLogP of 6.23, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7S)-7-benzyl-5-(3,3,3-trifluoropropyl)-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-chloro-N-(2-methylpyrazol-3-yl)pyridin-2-amine is sourced from PubChem (CID 155376294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).