4-[4-[[4-(3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)

C24H29F6N9O4 — CID 154892906

About 4-[4-[[4-(3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)

4-[4-[[4-(3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154892906) has the molecular formula C24H29F6N9O4 and a molecular weight of 621.54 g/mol. Its IUPAC name is 4-[4-[[4-(3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 4-[4-[[4-(3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 154892906
• Molecular Formula: C24H29F6N9O4
• Molecular Weight: 621.54 g/mol
• Exact Mass: 621.22
• IUPAC Name: 4-[4-[[4-(3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
• SMILES: Nc1nccc(N2CCC(Cn3cc(CN4CCn5cccc5C4)nn3)CC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H27N9.2C2HF3O2/c21-20-22-6-3-19(23-20)28-8-4-16(5-9-28)12-29-14-17(24-25-29)13-26-10-11-27-7-1-2-18(27)15-26;2*3-2(4,5)1(6)7/h1-3,6-7,14,16H,4-5,8-13,15H2,(H2,21,22,23);2*(H,6,7)
• InChIKey: NCSFHSQTOGOILC-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 168.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.54
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 4-[4-[[4-(3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (CID 154892906) is 4-[4-[[4-(3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 4-[4-[[4-(3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 4-[4-[[4-(3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is Nc1nccc(N2CCC(Cn3cc(CN4CCn5cccc5C4)nn3)CC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[4-[[4-(3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is NCSFHSQTOGOILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N9.2C2HF3O2/c21-20-22-6-3-19(23-20)28-8-4-16(5-9-28)12-29-14-17(24-25-29)13-26-10-11-27-7-1-2-18(27)15-26;2*3-2(4,5)1(6)7/h1-3,6-7,14,16H,4-5,8-13,15H2,(H2,21,22,23);2*(H,6,7).

What are the key properties of 4-[4-[[4-(3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?

4-[4-[[4-(3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 621.54 g/mol, XLogP of 2.65, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-(3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154892906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).