tert-butyl N-[2-[3-fluoro-4-[[8-fluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-N-(3-fluoropropyl)carbamate

C39H39F3N4O2 — CID 164941738

IUPACtert-butyl N-[2-[3-fluoro-4-[[8-fluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-N-(3-fluoropropyl)carbamate
SMILESCc1ccccc1-c1c(F)c2c3cnn(-c4ccccc4)c3ccc2n1Cc1ccc(CCN(CCCF)C(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C39H39F3N4O2/c1-26-11-8-9-14-30(26)37-36(42)35-31-24-43-46(29-12-6-5-7-13-29)33(31)17-18-34(35)45(37)25-28-16-15-27(23-32(28)41)19-22-44(21-10-20-40)38(47)48-39(2,3)4/h5-9,11-18,23-24H,10,19-22,25H2,1-4H3
InChIKeyCAPQYAKVLKOUDF-UHFFFAOYSA-N
MW652.76 g/mol
LogP9.42
Rot. Bonds10

About tert-butyl N-[2-[3-fluoro-4-[[8-fluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-N-(3-fluoropropyl)carbamate

tert-butyl N-[2-[3-fluoro-4-[[8-fluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-N-(3-fluoropropyl)carbamate (PubChem CID 164941738) has the molecular formula C39H39F3N4O2 and a molecular weight of 652.76 g/mol. Its IUPAC name is tert-butyl N-[2-[3-fluoro-4-[[8-fluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-N-(3-fluoropropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-fluoro-4-[[8-fluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-N-(3-fluoropropyl)carbamate
PubChem CID164941738
Molecular FormulaC39H39F3N4O2
Molecular Weight652.76 g/mol
Exact Mass652.30
IUPAC Nametert-butyl N-[2-[3-fluoro-4-[[8-fluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-N-(3-fluoropropyl)carbamate
SMILESCc1ccccc1-c1c(F)c2c3cnn(-c4ccccc4)c3ccc2n1Cc1ccc(CCN(CCCF)C(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C39H39F3N4O2/c1-26-11-8-9-14-30(26)37-36(42)35-31-24-43-46(29-12-6-5-7-13-29)33(31)17-18-34(35)45(37)25-28-16-15-27(23-32(28)41)19-22-44(21-10-20-40)38(47)48-39(2,3)4/h5-9,11-18,23-24H,10,19-22,25H2,1-4H3
InChIKeyCAPQYAKVLKOUDF-UHFFFAOYSA-N
XLogP9.42
TPSA52.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.76
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

US20250115583, Example 122
CID 168961075
Tert-butyl 4-[1-(4-fluorophenyl)-5-(1-methylpyrazol-4-yl)indol-3-yl]piperidine-1-carboxylate
CID 10885233
Tert-butyl 4-[1-(4-fluorophenyl)-5-(1-methylpyrazol-3-yl)indol-3-yl]piperidine-1-carboxylate
CID 10961750
Tert-butyl 4-[1-(4-fluorophenyl)-5-(2-methylpyrazol-3-yl)indol-3-yl]piperidine-1-carboxylate
CID 11091965
tert-butyl 2-[6-(2-fluoro-4-pyridinyl)-1H-indazol-3-yl]indole-1-carboxylate
CID 21048676
tert-butyl N-[7-fluoro-3-[(E)-2-pyridin-3-ylethenyl]-1-tritylindazol-5-yl]carbamate
CID 68930232
tert-butyl N-[7-fluoro-3-(2-pyridin-3-ylethenyl)-1-tritylindazol-5-yl]carbamate
CID 68930237
Tert-butyl 4-[amino-[1-(4-fluorophenyl)-5-phenylpyrazolo[3,4-f]isoquinolin-3-yl]methyl]piperidine-1-carboxylate
CID 69255930
3-[[1-(tert-Butoxycarbonyl)piperidin-4-yl]aminomethyl]-1-(4-fluorophenyl)-5-phenylpyrazolo[3,4-f]isoquinoline
CID 69255932
5-[4-(tert-Butoxycarbonyl)piperazin-1-yl]-1-(4-fluorophenyl)pyrazolo[3,4-f]isoquinoline
CID 69256412
3-Phenyl-8-[[1-propan-2-yl-4-(2,3,4-trifluorophenyl)indol-3-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 89578308
8-[[4-(2-Fluorophenyl)-1-propan-2-ylindol-3-yl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 89578309

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-fluoro-4-[[8-fluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-N-(3-fluoropropyl)carbamate?
The IUPAC name of tert-butyl N-[2-[3-fluoro-4-[[8-fluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-N-(3-fluoropropyl)carbamate (CID 164941738) is tert-butyl N-[2-[3-fluoro-4-[[8-fluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-N-(3-fluoropropyl)carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-fluoro-4-[[8-fluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-N-(3-fluoropropyl)carbamate?
The canonical SMILES for tert-butyl N-[2-[3-fluoro-4-[[8-fluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-N-(3-fluoropropyl)carbamate is Cc1ccccc1-c1c(F)c2c3cnn(-c4ccccc4)c3ccc2n1Cc1ccc(CCN(CCCF)C(=O)OC(C)(C)C)cc1F.
What is the InChIKey of tert-butyl N-[2-[3-fluoro-4-[[8-fluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-N-(3-fluoropropyl)carbamate?
The InChIKey is CAPQYAKVLKOUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39F3N4O2/c1-26-11-8-9-14-30(26)37-36(42)35-31-24-43-46(29-12-6-5-7-13-29)33(31)17-18-34(35)45(37)25-28-16-15-27(23-32(28)41)19-22-44(21-10-20-40)38(47)48-39(2,3)4/h5-9,11-18,23-24H,10,19-22,25H2,1-4H3.
What are the key properties of tert-butyl N-[2-[3-fluoro-4-[[8-fluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-N-(3-fluoropropyl)carbamate?
tert-butyl N-[2-[3-fluoro-4-[[8-fluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-N-(3-fluoropropyl)carbamate has a molecular weight of 652.76 g/mol, XLogP of 9.42, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-fluoro-4-[[8-fluoro-7-(2-methylphenyl)-3-phenylpyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-N-(3-fluoropropyl)carbamate is sourced from PubChem (CID 164941738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).