3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyl-1,2,3-triaza-4-azanidacyclopent-5-en-5-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)-6-fluoropyridin-2-amine

C25H27F7N7- — CID 163568664

About 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyl-1,2,3-triaza-4-azanidacyclopent-5-en-5-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)-6-fluoropyridin-2-amine

3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyl-1,2,3-triaza-4-azanidacyclopent-5-en-5-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)-6-fluoropyridin-2-amine (PubChem CID 163568664) has the molecular formula C25H27F7N7- and a molecular weight of 558.53 g/mol. Its IUPAC name is 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyl-1,2,3-triaza-4-azanidacyclopent-5-en-5-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)-6-fluoropyridin-2-amine.

Molecular Properties

• Compound Name: 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyl-1,2,3-triaza-4-azanidacyclopent-5-en-5-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)-6-fluoropyridin-2-amine
• PubChem CID: 163568664
• Molecular Formula: C25H27F7N7-
• Molecular Weight: 558.53 g/mol
• Exact Mass: 558.22
• IUPAC Name: 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyl-1,2,3-triaza-4-azanidacyclopent-5-en-5-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)-6-fluoropyridin-2-amine
• SMILES: CN1N=C(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)Cc2ccc(F)nc2N(CC2CC2)CC2CC2)[N-]N1
• InChI: InChI=1S/C25H27F7N7/c1-37-35-23(34-36-37)39(13-17-8-19(24(27,28)29)10-20(9-17)25(30,31)32)14-18-6-7-21(26)33-22(18)38(11-15-2-3-15)12-16-4-5-16/h6-10,15-16,36H,2-5,11-14H2,1H3/q-1
• InChIKey: IGKSFVMQOKZZCX-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 61.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.53
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyl-1,2,3-triaza-4-azanidacyclopent-5-en-5-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)-6-fluoropyridin-2-amine?

The IUPAC name of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyl-1,2,3-triaza-4-azanidacyclopent-5-en-5-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)-6-fluoropyridin-2-amine (CID 163568664) is 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyl-1,2,3-triaza-4-azanidacyclopent-5-en-5-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)-6-fluoropyridin-2-amine.

What is the SMILES notation for 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyl-1,2,3-triaza-4-azanidacyclopent-5-en-5-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)-6-fluoropyridin-2-amine?

The canonical SMILES for 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyl-1,2,3-triaza-4-azanidacyclopent-5-en-5-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)-6-fluoropyridin-2-amine is CN1N=C(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)Cc2ccc(F)nc2N(CC2CC2)CC2CC2)[N-]N1.

What is the InChIKey of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyl-1,2,3-triaza-4-azanidacyclopent-5-en-5-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)-6-fluoropyridin-2-amine?

The InChIKey is IGKSFVMQOKZZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F7N7/c1-37-35-23(34-36-37)39(13-17-8-19(24(27,28)29)10-20(9-17)25(30,31)32)14-18-6-7-21(26)33-22(18)38(11-15-2-3-15)12-16-4-5-16/h6-10,15-16,36H,2-5,11-14H2,1H3/q-1.

What are the key properties of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyl-1,2,3-triaza-4-azanidacyclopent-5-en-5-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)-6-fluoropyridin-2-amine?

3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyl-1,2,3-triaza-4-azanidacyclopent-5-en-5-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)-6-fluoropyridin-2-amine has a molecular weight of 558.53 g/mol, XLogP of 5.90, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyl-1,2,3-triaza-4-azanidacyclopent-5-en-5-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)-6-fluoropyridin-2-amine is sourced from PubChem (CID 163568664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).