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

C27H34F3N9O2 — CID 129269852

IUPAC4,4,4-trifluoro-1-[(1R,5S)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-8-azabicyclo[3.2.1]octan-8-yl]butan-1-one
SMILESCN1CCN(C(=O)Cn2cc(Nc3nc4c(C5C[C@H]6CC[C@@H](C5)N6C(=O)CCC(F)(F)F)cccn4n3)cn2)CC1
InChIInChI=1S/C27H34F3N9O2/c1-35-9-11-36(12-10-35)24(41)17-37-16-19(15-31-37)32-26-33-25-22(3-2-8-38(25)34-26)18-13-20-4-5-21(14-18)39(20)23(40)6-7-27(28,29)30/h2-3,8,15-16,18,20-21H,4-7,9-14,17H2,1H3,(H,32,34)/t18?,20-,21+
InChIKeyGQLRJPVJDYEMNK-VCSGRIEYSA-N
MW573.62 g/mol
LogP3.02
Rot. Bonds7

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

4,4,4-trifluoro-1-[(1R,5S)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-8-azabicyclo[3.2.1]octan-8-yl]butan-1-one (PubChem CID 129269852) has the molecular formula C27H34F3N9O2 and a molecular weight of 573.62 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[(1R,5S)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-8-azabicyclo[3.2.1]octan-8-yl]butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[(1R,5S)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-8-azabicyclo[3.2.1]octan-8-yl]butan-1-one
PubChem CID129269852
Molecular FormulaC27H34F3N9O2
Molecular Weight573.62 g/mol
Exact Mass573.28
IUPAC Name4,4,4-trifluoro-1-[(1R,5S)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-8-azabicyclo[3.2.1]octan-8-yl]butan-1-one
SMILESCN1CCN(C(=O)Cn2cc(Nc3nc4c(C5C[C@H]6CC[C@@H](C5)N6C(=O)CCC(F)(F)F)cccn4n3)cn2)CC1
InChIInChI=1S/C27H34F3N9O2/c1-35-9-11-36(12-10-35)24(41)17-37-16-19(15-31-37)32-26-33-25-22(3-2-8-38(25)34-26)18-13-20-4-5-21(14-18)39(20)23(40)6-7-27(28,29)30/h2-3,8,15-16,18,20-21H,4-7,9-14,17H2,1H3,(H,32,34)/t18?,20-,21+
InChIKeyGQLRJPVJDYEMNK-VCSGRIEYSA-N
XLogP3.02
TPSA103.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.62
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[(1R,5S)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-8-azabicyclo[3.2.1]octan-8-yl]butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-[(1R,5S)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-8-azabicyclo[3.2.1]octan-8-yl]butan-1-one (CID 129269852) is 4,4,4-trifluoro-1-[(1R,5S)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-8-azabicyclo[3.2.1]octan-8-yl]butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-[(1R,5S)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-8-azabicyclo[3.2.1]octan-8-yl]butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-[(1R,5S)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-8-azabicyclo[3.2.1]octan-8-yl]butan-1-one is CN1CCN(C(=O)Cn2cc(Nc3nc4c(C5C[C@H]6CC[C@@H](C5)N6C(=O)CCC(F)(F)F)cccn4n3)cn2)CC1.
What is the InChIKey of 4,4,4-trifluoro-1-[(1R,5S)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-8-azabicyclo[3.2.1]octan-8-yl]butan-1-one?
The InChIKey is GQLRJPVJDYEMNK-VCSGRIEYSA-N. The full InChI is InChI=1S/C27H34F3N9O2/c1-35-9-11-36(12-10-35)24(41)17-37-16-19(15-31-37)32-26-33-25-22(3-2-8-38(25)34-26)18-13-20-4-5-21(14-18)39(20)23(40)6-7-27(28,29)30/h2-3,8,15-16,18,20-21H,4-7,9-14,17H2,1H3,(H,32,34)/t18?,20-,21+.
What are the key properties of 4,4,4-trifluoro-1-[(1R,5S)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-8-azabicyclo[3.2.1]octan-8-yl]butan-1-one?
4,4,4-trifluoro-1-[(1R,5S)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-8-azabicyclo[3.2.1]octan-8-yl]butan-1-one has a molecular weight of 573.62 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[(1R,5S)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-8-azabicyclo[3.2.1]octan-8-yl]butan-1-one is sourced from PubChem (CID 129269852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).