1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1R,5S)-8-(3,3,3-trifluoropropylamino)-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone

C26H35F3N10O — CID 129270181

IUPAC1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1R,5S)-8-(3,3,3-trifluoropropylamino)-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone
SMILESCN1CCN(C(=O)Cn2cc(Nc3nc4c(N5C[C@H]6CC[C@@H](C5)C6NCCC(F)(F)F)cccn4n3)cn2)CC1
InChIInChI=1S/C26H35F3N10O/c1-35-9-11-36(12-10-35)22(40)17-38-16-20(13-31-38)32-25-33-24-21(3-2-8-39(24)34-25)37-14-18-4-5-19(15-37)23(18)30-7-6-26(27,28)29/h2-3,8,13,16,18-19,23,30H,4-7,9-12,14-15,17H2,1H3,(H,32,34)/t18-,19+,23?
InChIKeyGMKUYCRASXSTOQ-LIMIJEPZSA-N
MW560.63 g/mol
LogP2.20
Rot. Bonds8

About 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1R,5S)-8-(3,3,3-trifluoropropylamino)-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone

1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1R,5S)-8-(3,3,3-trifluoropropylamino)-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone (PubChem CID 129270181) has the molecular formula C26H35F3N10O and a molecular weight of 560.63 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1R,5S)-8-(3,3,3-trifluoropropylamino)-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1R,5S)-8-(3,3,3-trifluoropropylamino)-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone
PubChem CID129270181
Molecular FormulaC26H35F3N10O
Molecular Weight560.63 g/mol
Exact Mass560.29
IUPAC Name1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1R,5S)-8-(3,3,3-trifluoropropylamino)-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone
SMILESCN1CCN(C(=O)Cn2cc(Nc3nc4c(N5C[C@H]6CC[C@@H](C5)C6NCCC(F)(F)F)cccn4n3)cn2)CC1
InChIInChI=1S/C26H35F3N10O/c1-35-9-11-36(12-10-35)22(40)17-38-16-20(13-31-38)32-25-33-24-21(3-2-8-39(24)34-25)37-14-18-4-5-19(15-37)23(18)30-7-6-26(27,28)29/h2-3,8,13,16,18-19,23,30H,4-7,9-12,14-15,17H2,1H3,(H,32,34)/t18-,19+,23?
InChIKeyGMKUYCRASXSTOQ-LIMIJEPZSA-N
XLogP2.20
TPSA98.86 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.63
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1R,5S)-8-(3,3,3-trifluoropropylamino)-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1R,5S)-8-(3,3,3-trifluoropropylamino)-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone?
The IUPAC name of 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1R,5S)-8-(3,3,3-trifluoropropylamino)-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone (CID 129270181) is 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1R,5S)-8-(3,3,3-trifluoropropylamino)-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1R,5S)-8-(3,3,3-trifluoropropylamino)-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone?
The canonical SMILES for 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1R,5S)-8-(3,3,3-trifluoropropylamino)-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone is CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5C[C@H]6CC[C@@H](C5)C6NCCC(F)(F)F)cccn4n3)cn2)CC1.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1R,5S)-8-(3,3,3-trifluoropropylamino)-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone?
The InChIKey is GMKUYCRASXSTOQ-LIMIJEPZSA-N. The full InChI is InChI=1S/C26H35F3N10O/c1-35-9-11-36(12-10-35)22(40)17-38-16-20(13-31-38)32-25-33-24-21(3-2-8-39(24)34-25)37-14-18-4-5-19(15-37)23(18)30-7-6-26(27,28)29/h2-3,8,13,16,18-19,23,30H,4-7,9-12,14-15,17H2,1H3,(H,32,34)/t18-,19+,23?.
What are the key properties of 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1R,5S)-8-(3,3,3-trifluoropropylamino)-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone?
1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1R,5S)-8-(3,3,3-trifluoropropylamino)-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone has a molecular weight of 560.63 g/mol, XLogP of 2.20, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1R,5S)-8-(3,3,3-trifluoropropylamino)-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone is sourced from PubChem (CID 129270181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).