trans-(1R,5R)-5-[5-chloro-7-[[(2R)-3-methylbutan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-4-fluoro-3-methyl-4-propylcycloheptane-1-carbonitrile

C22H32ClFN6 — CID 166800061

About trans-(1R,5R)-5-[5-chloro-7-[[(2R)-3-methylbutan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-4-fluoro-3-methyl-4-propylcycloheptane-1-carbonitrile

trans-(1R,5R)-5-[5-chloro-7-[[(2R)-3-methylbutan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-4-fluoro-3-methyl-4-propylcycloheptane-1-carbonitrile (PubChem CID 166800061) has the molecular formula C22H32ClFN6 and a molecular weight of 434.99 g/mol. Its IUPAC name is trans-(1R,5R)-5-[5-chloro-7-[[(2R)-3-methylbutan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-4-fluoro-3-methyl-4-propylcycloheptane-1-carbonitrile.

Molecular Properties

• Compound Name: trans-(1R,5R)-5-[5-chloro-7-[[(2R)-3-methylbutan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-4-fluoro-3-methyl-4-propylcycloheptane-1-carbonitrile
• PubChem CID: 166800061
• Molecular Formula: C22H32ClFN6
• Molecular Weight: 434.99 g/mol
• Exact Mass: 434.24
• IUPAC Name: trans-(1R,5R)-5-[5-chloro-7-[[(2R)-3-methylbutan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-4-fluoro-3-methyl-4-propylcycloheptane-1-carbonitrile
• SMILES: CCCC1(F)C(C)C[C@H](C#N)CC[C@@H]1c1c(Cl)nc2ncnn2c1N[C@H](C)C(C)C
• InChI: InChI=1S/C22H32ClFN6/c1-6-9-22(24)14(4)10-16(11-25)7-8-17(22)18-19(23)29-21-26-12-27-30(21)20(18)28-15(5)13(2)3/h12-17,28H,6-10H2,1-5H3/t14?,15-,16-,17-,22?/m1/s1
• InChIKey: RWDSNZNOWBWBQA-QBDKDPDGSA-N
• XLogP: 5.79
• TPSA: 78.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.99
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of trans-(1R,5R)-5-[5-chloro-7-[[(2R)-3-methylbutan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-4-fluoro-3-methyl-4-propylcycloheptane-1-carbonitrile?

The IUPAC name of trans-(1R,5R)-5-[5-chloro-7-[[(2R)-3-methylbutan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-4-fluoro-3-methyl-4-propylcycloheptane-1-carbonitrile (CID 166800061) is trans-(1R,5R)-5-[5-chloro-7-[[(2R)-3-methylbutan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-4-fluoro-3-methyl-4-propylcycloheptane-1-carbonitrile.

What is the SMILES notation for trans-(1R,5R)-5-[5-chloro-7-[[(2R)-3-methylbutan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-4-fluoro-3-methyl-4-propylcycloheptane-1-carbonitrile?

The canonical SMILES for trans-(1R,5R)-5-[5-chloro-7-[[(2R)-3-methylbutan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-4-fluoro-3-methyl-4-propylcycloheptane-1-carbonitrile is CCCC1(F)C(C)C[C@H](C#N)CC[C@@H]1c1c(Cl)nc2ncnn2c1N[C@H](C)C(C)C.

What is the InChIKey of trans-(1R,5R)-5-[5-chloro-7-[[(2R)-3-methylbutan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-4-fluoro-3-methyl-4-propylcycloheptane-1-carbonitrile?

The InChIKey is RWDSNZNOWBWBQA-QBDKDPDGSA-N. The full InChI is InChI=1S/C22H32ClFN6/c1-6-9-22(24)14(4)10-16(11-25)7-8-17(22)18-19(23)29-21-26-12-27-30(21)20(18)28-15(5)13(2)3/h12-17,28H,6-10H2,1-5H3/t14?,15-,16-,17-,22?/m1/s1.

What are the key properties of trans-(1R,5R)-5-[5-chloro-7-[[(2R)-3-methylbutan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-4-fluoro-3-methyl-4-propylcycloheptane-1-carbonitrile?

trans-(1R,5R)-5-[5-chloro-7-[[(2R)-3-methylbutan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-4-fluoro-3-methyl-4-propylcycloheptane-1-carbonitrile has a molecular weight of 434.99 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,5R)-5-[5-chloro-7-[[(2R)-3-methylbutan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-4-fluoro-3-methyl-4-propylcycloheptane-1-carbonitrile is sourced from PubChem (CID 166800061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).