2-[4-[[8-[8-[(2-fluorophenyl)methylsulfonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone

C29H35FN10O3S — CID 129269446

IUPAC2-[4-[[8-[8-[(2-fluorophenyl)methylsulfonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6S(=O)(=O)Cc5ccccc5F)cccn4n3)cn2)CC1
InChIInChI=1S/C29H35FN10O3S/c1-35-11-13-36(14-12-35)27(41)19-38-16-22(15-31-38)32-29-33-28-26(7-4-10-39(28)34-29)37-17-23-8-9-24(18-37)40(23)44(42,43)20-21-5-2-3-6-25(21)30/h2-7,10,15-16,23-24H,8-9,11-14,17-20H2,1H3,(H,32,34)
InChIKeyVJBCVYYPDJQFAG-UHFFFAOYSA-N
MW622.73 g/mol
LogP1.77
Rot. Bonds8

About 2-[4-[[8-[8-[(2-fluorophenyl)methylsulfonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone

2-[4-[[8-[8-[(2-fluorophenyl)methylsulfonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 129269446) has the molecular formula C29H35FN10O3S and a molecular weight of 622.73 g/mol. Its IUPAC name is 2-[4-[[8-[8-[(2-fluorophenyl)methylsulfonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-[[8-[8-[(2-fluorophenyl)methylsulfonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID129269446
Molecular FormulaC29H35FN10O3S
Molecular Weight622.73 g/mol
Exact Mass622.26
IUPAC Name2-[4-[[8-[8-[(2-fluorophenyl)methylsulfonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6S(=O)(=O)Cc5ccccc5F)cccn4n3)cn2)CC1
InChIInChI=1S/C29H35FN10O3S/c1-35-11-13-36(14-12-35)27(41)19-38-16-22(15-31-38)32-29-33-28-26(7-4-10-39(28)34-29)37-17-23-8-9-24(18-37)40(23)44(42,43)20-21-5-2-3-6-25(21)30/h2-7,10,15-16,23-24H,8-9,11-14,17-20H2,1H3,(H,32,34)
InChIKeyVJBCVYYPDJQFAG-UHFFFAOYSA-N
XLogP1.77
TPSA124.21 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.73
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-[4-[[8-[8-[(2-fluorophenyl)methylsulfonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[8-[8-[(2-fluorophenyl)methylsulfonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[4-[[8-[8-[(2-fluorophenyl)methylsulfonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 129269446) is 2-[4-[[8-[8-[(2-fluorophenyl)methylsulfonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[4-[[8-[8-[(2-fluorophenyl)methylsulfonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[4-[[8-[8-[(2-fluorophenyl)methylsulfonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6S(=O)(=O)Cc5ccccc5F)cccn4n3)cn2)CC1.
What is the InChIKey of 2-[4-[[8-[8-[(2-fluorophenyl)methylsulfonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is VJBCVYYPDJQFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN10O3S/c1-35-11-13-36(14-12-35)27(41)19-38-16-22(15-31-38)32-29-33-28-26(7-4-10-39(28)34-29)37-17-23-8-9-24(18-37)40(23)44(42,43)20-21-5-2-3-6-25(21)30/h2-7,10,15-16,23-24H,8-9,11-14,17-20H2,1H3,(H,32,34).
What are the key properties of 2-[4-[[8-[8-[(2-fluorophenyl)methylsulfonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[4-[[8-[8-[(2-fluorophenyl)methylsulfonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 622.73 g/mol, XLogP of 1.77, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[8-[8-[(2-fluorophenyl)methylsulfonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 129269446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).