2-amino-1-[4-[2-[5-amino-1-[(1E,3Z)-5-(2,6-difluorophenoxy)-3-methyl-1-(methylideneamino)penta-1,3-dien-2-yl]pyrazole-4-carbonyl]-5-(difluoromethoxy)-1H-indol-6-yl]piperidin-1-yl]ethanone

C33H33F4N7O4 — CID 134449039

IUPAC2-amino-1-[4-[2-[5-amino-1-[(1E,3Z)-5-(2,6-difluorophenoxy)-3-methyl-1-(methylideneamino)penta-1,3-dien-2-yl]pyrazole-4-carbonyl]-5-(difluoromethoxy)-1H-indol-6-yl]piperidin-1-yl]ethanone
SMILESC=N/C=C(C(\C)=C/COc1c(F)cccc1F)/n1ncc(C(=O)c2cc3cc(OC(F)F)c(C4CCN(C(=O)CN)CC4)cc3[nH]2)c1N
InChIInChI=1S/C33H33F4N7O4/c1-18(8-11-47-31-23(34)4-3-5-24(31)35)27(17-40-2)44-32(39)22(16-41-44)30(46)26-12-20-13-28(48-33(36)37)21(14-25(20)42-26)19-6-9-43(10-7-19)29(45)15-38/h3-5,8,12-14,16-17,19,33,42H,2,6-7,9-11,15,38-39H2,1H3/b18-8-,27-17+
InChIKeyFVQIJXLOTMFDIK-UTGZYENESA-N
MW667.66 g/mol
LogP5.25
Rot. Bonds12

About 2-amino-1-[4-[2-[5-amino-1-[(1E,3Z)-5-(2,6-difluorophenoxy)-3-methyl-1-(methylideneamino)penta-1,3-dien-2-yl]pyrazole-4-carbonyl]-5-(difluoromethoxy)-1H-indol-6-yl]piperidin-1-yl]ethanone

2-amino-1-[4-[2-[5-amino-1-[(1E,3Z)-5-(2,6-difluorophenoxy)-3-methyl-1-(methylideneamino)penta-1,3-dien-2-yl]pyrazole-4-carbonyl]-5-(difluoromethoxy)-1H-indol-6-yl]piperidin-1-yl]ethanone (PubChem CID 134449039) has the molecular formula C33H33F4N7O4 and a molecular weight of 667.66 g/mol. Its IUPAC name is 2-amino-1-[4-[2-[5-amino-1-[(1E,3Z)-5-(2,6-difluorophenoxy)-3-methyl-1-(methylideneamino)penta-1,3-dien-2-yl]pyrazole-4-carbonyl]-5-(difluoromethoxy)-1H-indol-6-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-amino-1-[4-[2-[5-amino-1-[(1E,3Z)-5-(2,6-difluorophenoxy)-3-methyl-1-(methylideneamino)penta-1,3-dien-2-yl]pyrazole-4-carbonyl]-5-(difluoromethoxy)-1H-indol-6-yl]piperidin-1-yl]ethanone
PubChem CID134449039
Molecular FormulaC33H33F4N7O4
Molecular Weight667.66 g/mol
Exact Mass667.25
IUPAC Name2-amino-1-[4-[2-[5-amino-1-[(1E,3Z)-5-(2,6-difluorophenoxy)-3-methyl-1-(methylideneamino)penta-1,3-dien-2-yl]pyrazole-4-carbonyl]-5-(difluoromethoxy)-1H-indol-6-yl]piperidin-1-yl]ethanone
SMILESC=N/C=C(C(\C)=C/COc1c(F)cccc1F)/n1ncc(C(=O)c2cc3cc(OC(F)F)c(C4CCN(C(=O)CN)CC4)cc3[nH]2)c1N
InChIInChI=1S/C33H33F4N7O4/c1-18(8-11-47-31-23(34)4-3-5-24(31)35)27(17-40-2)44-32(39)22(16-41-44)30(46)26-12-20-13-28(48-33(36)37)21(14-25(20)42-26)19-6-9-43(10-7-19)29(45)15-38/h3-5,8,12-14,16-17,19,33,42H,2,6-7,9-11,15,38-39H2,1H3/b18-8-,27-17+
InChIKeyFVQIJXLOTMFDIK-UTGZYENESA-N
XLogP5.25
TPSA153.85 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.66
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-amino-1-[4-[2-[5-amino-1-[(1E,3Z)-5-(2,6-difluorophenoxy)-3-methyl-1-(methylideneamino)penta-1,3-dien-2-yl]pyrazole-4-carbonyl]-5-(difluoromethoxy)-1H-indol-6-yl]piperidin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-[2-[5-amino-1-[(1E,3Z)-5-(2,6-difluorophenoxy)-3-methyl-1-(methylideneamino)penta-1,3-dien-2-yl]pyrazole-4-carbonyl]-5-(difluoromethoxy)-1H-indol-6-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-amino-1-[4-[2-[5-amino-1-[(1E,3Z)-5-(2,6-difluorophenoxy)-3-methyl-1-(methylideneamino)penta-1,3-dien-2-yl]pyrazole-4-carbonyl]-5-(difluoromethoxy)-1H-indol-6-yl]piperidin-1-yl]ethanone (CID 134449039) is 2-amino-1-[4-[2-[5-amino-1-[(1E,3Z)-5-(2,6-difluorophenoxy)-3-methyl-1-(methylideneamino)penta-1,3-dien-2-yl]pyrazole-4-carbonyl]-5-(difluoromethoxy)-1H-indol-6-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-amino-1-[4-[2-[5-amino-1-[(1E,3Z)-5-(2,6-difluorophenoxy)-3-methyl-1-(methylideneamino)penta-1,3-dien-2-yl]pyrazole-4-carbonyl]-5-(difluoromethoxy)-1H-indol-6-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-amino-1-[4-[2-[5-amino-1-[(1E,3Z)-5-(2,6-difluorophenoxy)-3-methyl-1-(methylideneamino)penta-1,3-dien-2-yl]pyrazole-4-carbonyl]-5-(difluoromethoxy)-1H-indol-6-yl]piperidin-1-yl]ethanone is C=N/C=C(C(\C)=C/COc1c(F)cccc1F)/n1ncc(C(=O)c2cc3cc(OC(F)F)c(C4CCN(C(=O)CN)CC4)cc3[nH]2)c1N.
What is the InChIKey of 2-amino-1-[4-[2-[5-amino-1-[(1E,3Z)-5-(2,6-difluorophenoxy)-3-methyl-1-(methylideneamino)penta-1,3-dien-2-yl]pyrazole-4-carbonyl]-5-(difluoromethoxy)-1H-indol-6-yl]piperidin-1-yl]ethanone?
The InChIKey is FVQIJXLOTMFDIK-UTGZYENESA-N. The full InChI is InChI=1S/C33H33F4N7O4/c1-18(8-11-47-31-23(34)4-3-5-24(31)35)27(17-40-2)44-32(39)22(16-41-44)30(46)26-12-20-13-28(48-33(36)37)21(14-25(20)42-26)19-6-9-43(10-7-19)29(45)15-38/h3-5,8,12-14,16-17,19,33,42H,2,6-7,9-11,15,38-39H2,1H3/b18-8-,27-17+.
What are the key properties of 2-amino-1-[4-[2-[5-amino-1-[(1E,3Z)-5-(2,6-difluorophenoxy)-3-methyl-1-(methylideneamino)penta-1,3-dien-2-yl]pyrazole-4-carbonyl]-5-(difluoromethoxy)-1H-indol-6-yl]piperidin-1-yl]ethanone?
2-amino-1-[4-[2-[5-amino-1-[(1E,3Z)-5-(2,6-difluorophenoxy)-3-methyl-1-(methylideneamino)penta-1,3-dien-2-yl]pyrazole-4-carbonyl]-5-(difluoromethoxy)-1H-indol-6-yl]piperidin-1-yl]ethanone has a molecular weight of 667.66 g/mol, XLogP of 5.25, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-[2-[5-amino-1-[(1E,3Z)-5-(2,6-difluorophenoxy)-3-methyl-1-(methylideneamino)penta-1,3-dien-2-yl]pyrazole-4-carbonyl]-5-(difluoromethoxy)-1H-indol-6-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 134449039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).