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

C33H35F3N4O2 — CID 155589984

IUPACtert-butyl N-[2-[3-fluoro-4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-N-(3-fluoropropyl)carbamate
SMILESCc1ccccc1-c1c(F)c2c3cn[nH]c3ccc2n1Cc1ccc(CCN(CCCF)C(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C33H35F3N4O2/c1-21-8-5-6-9-24(21)31-30(36)29-25-19-37-38-27(25)12-13-28(29)40(31)20-23-11-10-22(18-26(23)35)14-17-39(16-7-15-34)32(41)42-33(2,3)4/h5-6,8-13,18-19H,7,14-17,20H2,1-4H3,(H,37,38)
InChIKeyQPVOKKLXQWOVQL-UHFFFAOYSA-N
MW576.66 g/mol
LogP7.96
Rot. Bonds9

About tert-butyl N-[2-[3-fluoro-4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[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)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-N-(3-fluoropropyl)carbamate (PubChem CID 155589984) has the molecular formula C33H35F3N4O2 and a molecular weight of 576.66 g/mol. Its IUPAC name is tert-butyl N-[2-[3-fluoro-4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[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)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-N-(3-fluoropropyl)carbamate
PubChem CID155589984
Molecular FormulaC33H35F3N4O2
Molecular Weight576.66 g/mol
Exact Mass576.27
IUPAC Nametert-butyl N-[2-[3-fluoro-4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-N-(3-fluoropropyl)carbamate
SMILESCc1ccccc1-c1c(F)c2c3cn[nH]c3ccc2n1Cc1ccc(CCN(CCCF)C(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C33H35F3N4O2/c1-21-8-5-6-9-24(21)31-30(36)29-25-19-37-38-27(25)12-13-28(29)40(31)20-23-11-10-22(18-26(23)35)14-17-39(16-7-15-34)32(41)42-33(2,3)4/h5-6,8-13,18-19H,7,14-17,20H2,1-4H3,(H,37,38)
InChIKeyQPVOKKLXQWOVQL-UHFFFAOYSA-N
XLogP7.96
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.66
LogP ≤ 57.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-fluoro-4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[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)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-N-(3-fluoropropyl)carbamate (CID 155589984) is tert-butyl N-[2-[3-fluoro-4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[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)-3H-pyrrolo[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)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-N-(3-fluoropropyl)carbamate is Cc1ccccc1-c1c(F)c2c3cn[nH]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)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-N-(3-fluoropropyl)carbamate?
The InChIKey is QPVOKKLXQWOVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3N4O2/c1-21-8-5-6-9-24(21)31-30(36)29-25-19-37-38-27(25)12-13-28(29)40(31)20-23-11-10-22(18-26(23)35)14-17-39(16-7-15-34)32(41)42-33(2,3)4/h5-6,8-13,18-19H,7,14-17,20H2,1-4H3,(H,37,38).
What are the key properties of tert-butyl N-[2-[3-fluoro-4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[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)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-N-(3-fluoropropyl)carbamate has a molecular weight of 576.66 g/mol, XLogP of 7.96, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-fluoro-4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-N-(3-fluoropropyl)carbamate is sourced from PubChem (CID 155589984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).