2-(3,3-difluorocyclobutyl)-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,9-diazabicyclo[3.3.1]nonan-9-yl]ethanone

C29H38F2N10O2 — CID 129269431

IUPAC2-(3,3-difluorocyclobutyl)-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,9-diazabicyclo[3.3.1]nonan-9-yl]ethanone
SMILESCN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCCC(C5)N6C(=O)CC5CC(F)(F)C5)cccn4n3)cn2)CC1
InChIInChI=1S/C29H38F2N10O2/c1-36-8-10-37(11-9-36)26(43)19-39-16-21(15-32-39)33-28-34-27-24(6-3-7-40(27)35-28)38-17-22-4-2-5-23(18-38)41(22)25(42)12-20-13-29(30,31)14-20/h3,6-7,15-16,20,22-23H,2,4-5,8-14,17-19H2,1H3,(H,33,35)
InChIKeyAMDKKHRXVBSCQR-UHFFFAOYSA-N
MW596.69 g/mol
LogP2.45
Rot. Bonds7

About 2-(3,3-difluorocyclobutyl)-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,9-diazabicyclo[3.3.1]nonan-9-yl]ethanone

2-(3,3-difluorocyclobutyl)-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,9-diazabicyclo[3.3.1]nonan-9-yl]ethanone (PubChem CID 129269431) has the molecular formula C29H38F2N10O2 and a molecular weight of 596.69 g/mol. Its IUPAC name is 2-(3,3-difluorocyclobutyl)-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,9-diazabicyclo[3.3.1]nonan-9-yl]ethanone.

Molecular Properties

Compound Name2-(3,3-difluorocyclobutyl)-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,9-diazabicyclo[3.3.1]nonan-9-yl]ethanone
PubChem CID129269431
Molecular FormulaC29H38F2N10O2
Molecular Weight596.69 g/mol
Exact Mass596.31
IUPAC Name2-(3,3-difluorocyclobutyl)-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,9-diazabicyclo[3.3.1]nonan-9-yl]ethanone
SMILESCN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCCC(C5)N6C(=O)CC5CC(F)(F)C5)cccn4n3)cn2)CC1
InChIInChI=1S/C29H38F2N10O2/c1-36-8-10-37(11-9-36)26(43)19-39-16-21(15-32-39)33-28-34-27-24(6-3-7-40(27)35-28)38-17-22-4-2-5-23(18-38)41(22)25(42)12-20-13-29(30,31)14-20/h3,6-7,15-16,20,22-23H,2,4-5,8-14,17-19H2,1H3,(H,33,35)
InChIKeyAMDKKHRXVBSCQR-UHFFFAOYSA-N
XLogP2.45
TPSA107.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.69
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-(3,3-difluorocyclobutyl)-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,9-diazabicyclo[3.3.1]nonan-9-yl]ethanone with MolForge

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Related Compounds

9-(4,4-Difluorocyclohexyl)-7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]purin-8-one
CID 155521367
US10336761, Example 316
CID 126484274
US10336761, Example 320
CID 126484419
US10336761, Example 33
CID 126499650
US10189836, Example 2
CID 129246860
US10189836, Example 62
CID 129246862
US10189836, Example 13
CID 129247169
US10189836, Example 103
CID 129269442
US10189836, Example 105
CID 129269443
US10189836, Example 197
CID 129269465
US10189836, Example 10
CID 129269528
US10189836, Example 59
CID 129269536

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluorocyclobutyl)-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,9-diazabicyclo[3.3.1]nonan-9-yl]ethanone?
The IUPAC name of 2-(3,3-difluorocyclobutyl)-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,9-diazabicyclo[3.3.1]nonan-9-yl]ethanone (CID 129269431) is 2-(3,3-difluorocyclobutyl)-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,9-diazabicyclo[3.3.1]nonan-9-yl]ethanone.
What is the SMILES notation for 2-(3,3-difluorocyclobutyl)-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,9-diazabicyclo[3.3.1]nonan-9-yl]ethanone?
The canonical SMILES for 2-(3,3-difluorocyclobutyl)-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,9-diazabicyclo[3.3.1]nonan-9-yl]ethanone is CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCCC(C5)N6C(=O)CC5CC(F)(F)C5)cccn4n3)cn2)CC1.
What is the InChIKey of 2-(3,3-difluorocyclobutyl)-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,9-diazabicyclo[3.3.1]nonan-9-yl]ethanone?
The InChIKey is AMDKKHRXVBSCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F2N10O2/c1-36-8-10-37(11-9-36)26(43)19-39-16-21(15-32-39)33-28-34-27-24(6-3-7-40(27)35-28)38-17-22-4-2-5-23(18-38)41(22)25(42)12-20-13-29(30,31)14-20/h3,6-7,15-16,20,22-23H,2,4-5,8-14,17-19H2,1H3,(H,33,35).
What are the key properties of 2-(3,3-difluorocyclobutyl)-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,9-diazabicyclo[3.3.1]nonan-9-yl]ethanone?
2-(3,3-difluorocyclobutyl)-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,9-diazabicyclo[3.3.1]nonan-9-yl]ethanone has a molecular weight of 596.69 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluorocyclobutyl)-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,9-diazabicyclo[3.3.1]nonan-9-yl]ethanone is sourced from PubChem (CID 129269431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).