7-[4-[(4,4-difluorocyclohexyl)amino]-5-(5-piperazin-1-yl-1,3,4-thiadiazol-2-yl)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile

C25H25F2N9S — CID 167474580

About 7-[4-[(4,4-difluorocyclohexyl)amino]-5-(5-piperazin-1-yl-1,3,4-thiadiazol-2-yl)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile

7-[4-[(4,4-difluorocyclohexyl)amino]-5-(5-piperazin-1-yl-1,3,4-thiadiazol-2-yl)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (PubChem CID 167474580) has the molecular formula C25H25F2N9S and a molecular weight of 521.60 g/mol. Its IUPAC name is 7-[4-[(4,4-difluorocyclohexyl)amino]-5-(5-piperazin-1-yl-1,3,4-thiadiazol-2-yl)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile.

Molecular Properties

• Compound Name: 7-[4-[(4,4-difluorocyclohexyl)amino]-5-(5-piperazin-1-yl-1,3,4-thiadiazol-2-yl)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
• PubChem CID: 167474580
• Molecular Formula: C25H25F2N9S
• Molecular Weight: 521.60 g/mol
• Exact Mass: 521.19
• IUPAC Name: 7-[4-[(4,4-difluorocyclohexyl)amino]-5-(5-piperazin-1-yl-1,3,4-thiadiazol-2-yl)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
• SMILES: N#Cc1cnn2c(-c3cc(NC4CCC(F)(F)CC4)c(-c4nnc(N5CCNCC5)s4)cn3)ccc2c1
• InChI: InChI=1S/C25H25F2N9S/c26-25(27)5-3-17(4-6-25)32-20-12-21(22-2-1-18-11-16(13-28)14-31-36(18)22)30-15-19(20)23-33-34-24(37-23)35-9-7-29-8-10-35/h1-2,11-12,14-15,17,29H,3-10H2,(H,30,32)
• InChIKey: WEXADMYMLAKPOZ-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 107.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.60
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(4,4-difluorocyclohexyl)amino]-5-(5-piperazin-1-yl-1,3,4-thiadiazol-2-yl)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?

The IUPAC name of 7-[4-[(4,4-difluorocyclohexyl)amino]-5-(5-piperazin-1-yl-1,3,4-thiadiazol-2-yl)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (CID 167474580) is 7-[4-[(4,4-difluorocyclohexyl)amino]-5-(5-piperazin-1-yl-1,3,4-thiadiazol-2-yl)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile.

What is the SMILES notation for 7-[4-[(4,4-difluorocyclohexyl)amino]-5-(5-piperazin-1-yl-1,3,4-thiadiazol-2-yl)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?

The canonical SMILES for 7-[4-[(4,4-difluorocyclohexyl)amino]-5-(5-piperazin-1-yl-1,3,4-thiadiazol-2-yl)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile is N#Cc1cnn2c(-c3cc(NC4CCC(F)(F)CC4)c(-c4nnc(N5CCNCC5)s4)cn3)ccc2c1.

What is the InChIKey of 7-[4-[(4,4-difluorocyclohexyl)amino]-5-(5-piperazin-1-yl-1,3,4-thiadiazol-2-yl)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?

The InChIKey is WEXADMYMLAKPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N9S/c26-25(27)5-3-17(4-6-25)32-20-12-21(22-2-1-18-11-16(13-28)14-31-36(18)22)30-15-19(20)23-33-34-24(37-23)35-9-7-29-8-10-35/h1-2,11-12,14-15,17,29H,3-10H2,(H,30,32).

What are the key properties of 7-[4-[(4,4-difluorocyclohexyl)amino]-5-(5-piperazin-1-yl-1,3,4-thiadiazol-2-yl)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?

7-[4-[(4,4-difluorocyclohexyl)amino]-5-(5-piperazin-1-yl-1,3,4-thiadiazol-2-yl)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile has a molecular weight of 521.60 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[(4,4-difluorocyclohexyl)amino]-5-(5-piperazin-1-yl-1,3,4-thiadiazol-2-yl)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile is sourced from PubChem (CID 167474580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).