2-amino-1-[4-[5-(2,2-difluoroethoxy)-2-[1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]-5-(methylamino)pyrazole-4-carbonyl]-1H-indol-6-yl]piperidin-1-yl]ethanone

C34H33F4N7O4 — CID 134449243

IUPAC2-amino-1-[4-[5-(2,2-difluoroethoxy)-2-[1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]-5-(methylamino)pyrazole-4-carbonyl]-1H-indol-6-yl]piperidin-1-yl]ethanone
SMILESCNc1c(C(=O)c2cc3cc(OCC(F)F)c(C4CCN(C(=O)CN)CC4)cc3[nH]2)cnn1-c1cnc(Oc2c(F)cccc2F)cc1C
InChIInChI=1S/C34H33F4N7O4/c1-18-10-30(49-33-23(35)4-3-5-24(33)36)41-16-27(18)45-34(40-2)22(15-42-45)32(47)26-11-20-12-28(48-17-29(37)38)21(13-25(20)43-26)19-6-8-44(9-7-19)31(46)14-39/h3-5,10-13,15-16,19,29,40,43H,6-9,14,17,39H2,1-2H3
InChIKeyPMRPMUSDFOZTSR-UHFFFAOYSA-N
MW679.68 g/mol
LogP5.71
Rot. Bonds11

About 2-amino-1-[4-[5-(2,2-difluoroethoxy)-2-[1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]-5-(methylamino)pyrazole-4-carbonyl]-1H-indol-6-yl]piperidin-1-yl]ethanone

2-amino-1-[4-[5-(2,2-difluoroethoxy)-2-[1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]-5-(methylamino)pyrazole-4-carbonyl]-1H-indol-6-yl]piperidin-1-yl]ethanone (PubChem CID 134449243) has the molecular formula C34H33F4N7O4 and a molecular weight of 679.68 g/mol. Its IUPAC name is 2-amino-1-[4-[5-(2,2-difluoroethoxy)-2-[1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]-5-(methylamino)pyrazole-4-carbonyl]-1H-indol-6-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-amino-1-[4-[5-(2,2-difluoroethoxy)-2-[1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]-5-(methylamino)pyrazole-4-carbonyl]-1H-indol-6-yl]piperidin-1-yl]ethanone
PubChem CID134449243
Molecular FormulaC34H33F4N7O4
Molecular Weight679.68 g/mol
Exact Mass679.25
IUPAC Name2-amino-1-[4-[5-(2,2-difluoroethoxy)-2-[1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]-5-(methylamino)pyrazole-4-carbonyl]-1H-indol-6-yl]piperidin-1-yl]ethanone
SMILESCNc1c(C(=O)c2cc3cc(OCC(F)F)c(C4CCN(C(=O)CN)CC4)cc3[nH]2)cnn1-c1cnc(Oc2c(F)cccc2F)cc1C
InChIInChI=1S/C34H33F4N7O4/c1-18-10-30(49-33-23(35)4-3-5-24(33)36)41-16-27(18)45-34(40-2)22(15-42-45)32(47)26-11-20-12-28(48-17-29(37)38)21(13-25(20)43-26)19-6-8-44(9-7-19)31(46)14-39/h3-5,10-13,15-16,19,29,40,43H,6-9,14,17,39H2,1-2H3
InChIKeyPMRPMUSDFOZTSR-UHFFFAOYSA-N
XLogP5.71
TPSA140.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.68
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-[5-(2,2-difluoroethoxy)-2-[1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]-5-(methylamino)pyrazole-4-carbonyl]-1H-indol-6-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-amino-1-[4-[5-(2,2-difluoroethoxy)-2-[1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]-5-(methylamino)pyrazole-4-carbonyl]-1H-indol-6-yl]piperidin-1-yl]ethanone (CID 134449243) is 2-amino-1-[4-[5-(2,2-difluoroethoxy)-2-[1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]-5-(methylamino)pyrazole-4-carbonyl]-1H-indol-6-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-amino-1-[4-[5-(2,2-difluoroethoxy)-2-[1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]-5-(methylamino)pyrazole-4-carbonyl]-1H-indol-6-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-amino-1-[4-[5-(2,2-difluoroethoxy)-2-[1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]-5-(methylamino)pyrazole-4-carbonyl]-1H-indol-6-yl]piperidin-1-yl]ethanone is CNc1c(C(=O)c2cc3cc(OCC(F)F)c(C4CCN(C(=O)CN)CC4)cc3[nH]2)cnn1-c1cnc(Oc2c(F)cccc2F)cc1C.
What is the InChIKey of 2-amino-1-[4-[5-(2,2-difluoroethoxy)-2-[1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]-5-(methylamino)pyrazole-4-carbonyl]-1H-indol-6-yl]piperidin-1-yl]ethanone?
The InChIKey is PMRPMUSDFOZTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F4N7O4/c1-18-10-30(49-33-23(35)4-3-5-24(33)36)41-16-27(18)45-34(40-2)22(15-42-45)32(47)26-11-20-12-28(48-17-29(37)38)21(13-25(20)43-26)19-6-8-44(9-7-19)31(46)14-39/h3-5,10-13,15-16,19,29,40,43H,6-9,14,17,39H2,1-2H3.
What are the key properties of 2-amino-1-[4-[5-(2,2-difluoroethoxy)-2-[1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]-5-(methylamino)pyrazole-4-carbonyl]-1H-indol-6-yl]piperidin-1-yl]ethanone?
2-amino-1-[4-[5-(2,2-difluoroethoxy)-2-[1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]-5-(methylamino)pyrazole-4-carbonyl]-1H-indol-6-yl]piperidin-1-yl]ethanone has a molecular weight of 679.68 g/mol, XLogP of 5.71, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-[5-(2,2-difluoroethoxy)-2-[1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]-5-(methylamino)pyrazole-4-carbonyl]-1H-indol-6-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 134449243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).