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

C25H26ClF3N8 — CID 155376413

About 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

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 (PubChem CID 155376413) has the molecular formula C25H26ClF3N8 and a molecular weight of 530.99 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 155376413
• Molecular Formula: C25H26ClF3N8
• Molecular Weight: 530.99 g/mol
• Exact Mass: 530.19
• IUPAC Name: 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
• SMILES: C[C@H]1CCn2cc(-c3cc(Nc4ccnn4C)ncc3Cl)cc2-c2nnc(C3(CC(F)(F)F)CCC3)n21
• InChI: InChI=1S/C25H26ClF3N8/c1-15-5-9-36-13-16(17-11-20(30-12-18(17)26)32-21-4-8-31-35(21)2)10-19(36)22-33-34-23(37(15)22)24(6-3-7-24)14-25(27,28)29/h4,8,10-13,15H,3,5-7,9,14H2,1-2H3,(H,30,32)/t15-/m0/s1
• InChIKey: NUDIAMSXFNMROO-HNNXBMFYSA-N
• XLogP: 6.28
• TPSA: 78.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.99
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C[C@H]1CCn2cc(-c3cc(Nc4ccnn4C)ncc3Cl)cc2-c2nnc(C3(CC(F)(F)F)CCC3)n21.

What is the InChIKey of 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?

The InChIKey is NUDIAMSXFNMROO-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H26ClF3N8/c1-15-5-9-36-13-16(17-11-20(30-12-18(17)26)32-21-4-8-31-35(21)2)10-19(36)22-33-34-23(37(15)22)24(6-3-7-24)14-25(27,28)29/h4,8,10-13,15H,3,5-7,9,14H2,1-2H3,(H,30,32)/t15-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 530.99 g/mol, XLogP of 6.28, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 155376413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).