[3-[4-(cyclopropylmethyl)-1-propan-2-ylpiperazin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-(4-methylpiperazin-1-yl)methanone;tris(2,2,2-trifluoroacetic acid)

C29H38F9N7O7 — CID 155838538

IUPAC[3-[4-(cyclopropylmethyl)-1-propan-2-ylpiperazin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-(4-methylpiperazin-1-yl)methanone;tris(2,2,2-trifluoroacetic acid)
SMILESCC(C)N1CCN(CC2CC2)CC1c1nnc2ccc(C(=O)N3CCN(C)CC3)cn12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H35N7O.3C2HF3O2/c1-17(2)29-13-10-27(14-18-4-5-18)16-20(29)22-25-24-21-7-6-19(15-30(21)22)23(31)28-11-8-26(3)9-12-28;3*3-2(4,5)1(6)7/h6-7,15,17-18,20H,4-5,8-14,16H2,1-3H3;3*(H,6,7)
InChIKeyXNFXVZGCCJKQAI-UHFFFAOYSA-N
MW767.65 g/mol
LogP3.49
Rot. Bonds5

About [3-[4-(cyclopropylmethyl)-1-propan-2-ylpiperazin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-(4-methylpiperazin-1-yl)methanone;tris(2,2,2-trifluoroacetic acid)

[3-[4-(cyclopropylmethyl)-1-propan-2-ylpiperazin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-(4-methylpiperazin-1-yl)methanone;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155838538) has the molecular formula C29H38F9N7O7 and a molecular weight of 767.65 g/mol. Its IUPAC name is [3-[4-(cyclopropylmethyl)-1-propan-2-ylpiperazin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-(4-methylpiperazin-1-yl)methanone;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name[3-[4-(cyclopropylmethyl)-1-propan-2-ylpiperazin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-(4-methylpiperazin-1-yl)methanone;tris(2,2,2-trifluoroacetic acid)
PubChem CID155838538
Molecular FormulaC29H38F9N7O7
Molecular Weight767.65 g/mol
Exact Mass767.27
IUPAC Name[3-[4-(cyclopropylmethyl)-1-propan-2-ylpiperazin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-(4-methylpiperazin-1-yl)methanone;tris(2,2,2-trifluoroacetic acid)
SMILESCC(C)N1CCN(CC2CC2)CC1c1nnc2ccc(C(=O)N3CCN(C)CC3)cn12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H35N7O.3C2HF3O2/c1-17(2)29-13-10-27(14-18-4-5-18)16-20(29)22-25-24-21-7-6-19(15-30(21)22)23(31)28-11-8-26(3)9-12-28;3*3-2(4,5)1(6)7/h6-7,15,17-18,20H,4-5,8-14,16H2,1-3H3;3*(H,6,7)
InChIKeyXNFXVZGCCJKQAI-UHFFFAOYSA-N
XLogP3.49
TPSA172.12 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500767.65
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [3-[4-(cyclopropylmethyl)-1-propan-2-ylpiperazin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-(4-methylpiperazin-1-yl)methanone;tris(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

[3-[4-(cyclopropylmethyl)-1-propan-2-ylpiperazin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 171692494
[3-[4-(cyclopropylmethyl)-1-propan-2-ylpiperazin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-piperidin-1-ylmethanone
CID 131640031
3-[(2R)-4-(cyclopropylmethyl)-1-propan-2-ylpiperazin-2-yl]-N,N-dimethyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 97448794
N-(cyclopropylmethyl)-3-[4-(cyclopropylmethyl)-1-propan-2-ylpiperazin-2-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 131660737
3-[(2R)-4-(cyclopropylmethyl)-1-propan-2-ylpiperazin-2-yl]-N-(oxan-4-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 97448785
N,N-dimethyl-3-[6-(4-methylpiperazine-1-carbonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 155837567
3-[4-(cyclopropylmethyl)-1-propan-2-ylpiperazin-2-yl]-N-(oxolan-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 131657567
3-[4-(cyclopropylmethyl)-1-propan-2-ylpiperazin-2-yl]-N-(2-methyl-4-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 131646918
3-[(2R)-4-(cyclopropylmethyl)-1-propan-2-ylpiperazin-2-yl]-N-(2-pyridin-2-ylethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 97448801
3-[4-(cyclopropylmethyl)-1-propan-2-ylpiperazin-2-yl]-N-(2-pyridin-3-ylethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 131662178
3-[4-(cyclopropylmethyl)-1-methylpiperazin-2-yl]-N,N-dimethyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 134075626
3-[4-(cyclopropylmethyl)-1-methylpiperazin-2-yl]-N-(2-pyrrolidin-1-ylethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 134068892

Frequently Asked Questions

What is the IUPAC name of [3-[4-(cyclopropylmethyl)-1-propan-2-ylpiperazin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-(4-methylpiperazin-1-yl)methanone;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of [3-[4-(cyclopropylmethyl)-1-propan-2-ylpiperazin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-(4-methylpiperazin-1-yl)methanone;tris(2,2,2-trifluoroacetic acid) (CID 155838538) is [3-[4-(cyclopropylmethyl)-1-propan-2-ylpiperazin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-(4-methylpiperazin-1-yl)methanone;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for [3-[4-(cyclopropylmethyl)-1-propan-2-ylpiperazin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-(4-methylpiperazin-1-yl)methanone;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for [3-[4-(cyclopropylmethyl)-1-propan-2-ylpiperazin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-(4-methylpiperazin-1-yl)methanone;tris(2,2,2-trifluoroacetic acid) is CC(C)N1CCN(CC2CC2)CC1c1nnc2ccc(C(=O)N3CCN(C)CC3)cn12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of [3-[4-(cyclopropylmethyl)-1-propan-2-ylpiperazin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-(4-methylpiperazin-1-yl)methanone;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is XNFXVZGCCJKQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N7O.3C2HF3O2/c1-17(2)29-13-10-27(14-18-4-5-18)16-20(29)22-25-24-21-7-6-19(15-30(21)22)23(31)28-11-8-26(3)9-12-28;3*3-2(4,5)1(6)7/h6-7,15,17-18,20H,4-5,8-14,16H2,1-3H3;3*(H,6,7).
What are the key properties of [3-[4-(cyclopropylmethyl)-1-propan-2-ylpiperazin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-(4-methylpiperazin-1-yl)methanone;tris(2,2,2-trifluoroacetic acid)?
[3-[4-(cyclopropylmethyl)-1-propan-2-ylpiperazin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-(4-methylpiperazin-1-yl)methanone;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 767.65 g/mol, XLogP of 3.49, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(cyclopropylmethyl)-1-propan-2-ylpiperazin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-(4-methylpiperazin-1-yl)methanone;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155838538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).