[6-[cyclopentylmethyl(ethyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl-[(3,4,5-trifluorophenyl)methyl]cyanamide

C25H29F3N6 — CID 57444436

About [6-[cyclopentylmethyl(ethyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl-[(3,4,5-trifluorophenyl)methyl]cyanamide

[6-[cyclopentylmethyl(ethyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl-[(3,4,5-trifluorophenyl)methyl]cyanamide (PubChem CID 57444436) has the molecular formula C25H29F3N6 and a molecular weight of 470.54 g/mol. Its IUPAC name is [6-[cyclopentylmethyl(ethyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl-[(3,4,5-trifluorophenyl)methyl]cyanamide.

Molecular Properties

• Compound Name: [6-[cyclopentylmethyl(ethyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl-[(3,4,5-trifluorophenyl)methyl]cyanamide
• PubChem CID: 57444436
• Molecular Formula: C25H29F3N6
• Molecular Weight: 470.54 g/mol
• Exact Mass: 470.24
• IUPAC Name: [6-[cyclopentylmethyl(ethyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl-[(3,4,5-trifluorophenyl)methyl]cyanamide
• SMILES: CCN(CC1CCCC1)c1nc2c(cc1CN(C#N)Cc1cc(F)c(F)c(F)c1)c(C)nn2C
• InChI: InChI=1S/C25H29F3N6/c1-4-34(13-17-7-5-6-8-17)24-19(11-20-16(2)31-32(3)25(20)30-24)14-33(15-29)12-18-9-21(26)23(28)22(27)10-18/h9-11,17H,4-8,12-14H2,1-3H3
• InChIKey: YGVXCBUYAFBFSW-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 60.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.54
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[cyclopentylmethyl(ethyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl-[(3,4,5-trifluorophenyl)methyl]cyanamide?

The IUPAC name of [6-[cyclopentylmethyl(ethyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl-[(3,4,5-trifluorophenyl)methyl]cyanamide (CID 57444436) is [6-[cyclopentylmethyl(ethyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl-[(3,4,5-trifluorophenyl)methyl]cyanamide.

What is the SMILES notation for [6-[cyclopentylmethyl(ethyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl-[(3,4,5-trifluorophenyl)methyl]cyanamide?

The canonical SMILES for [6-[cyclopentylmethyl(ethyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl-[(3,4,5-trifluorophenyl)methyl]cyanamide is CCN(CC1CCCC1)c1nc2c(cc1CN(C#N)Cc1cc(F)c(F)c(F)c1)c(C)nn2C.

What is the InChIKey of [6-[cyclopentylmethyl(ethyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl-[(3,4,5-trifluorophenyl)methyl]cyanamide?

The InChIKey is YGVXCBUYAFBFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N6/c1-4-34(13-17-7-5-6-8-17)24-19(11-20-16(2)31-32(3)25(20)30-24)14-33(15-29)12-18-9-21(26)23(28)22(27)10-18/h9-11,17H,4-8,12-14H2,1-3H3.

What are the key properties of [6-[cyclopentylmethyl(ethyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl-[(3,4,5-trifluorophenyl)methyl]cyanamide?

[6-[cyclopentylmethyl(ethyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl-[(3,4,5-trifluorophenyl)methyl]cyanamide has a molecular weight of 470.54 g/mol, XLogP of 5.19, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[cyclopentylmethyl(ethyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl-[(3,4,5-trifluorophenyl)methyl]cyanamide is sourced from PubChem (CID 57444436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).