tert-butyl N-[1-[1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-methylpyrrole-2-carbonyl]pyrrolidin-3-yl]carbamate

C29H34FN3O4 — CID 66882428

IUPACtert-butyl N-[1-[1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-methylpyrrole-2-carbonyl]pyrrolidin-3-yl]carbamate
SMILESCOc1ccc(-c2c(C)cn(Cc3ccc(F)cc3)c2C(=O)N2CCC(NC(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C29H34FN3O4/c1-19-16-33(17-20-6-10-22(30)11-7-20)26(25(19)21-8-12-24(36-5)13-9-21)27(34)32-15-14-23(18-32)31-28(35)37-29(2,3)4/h6-13,16,23H,14-15,17-18H2,1-5H3,(H,31,35)
InChIKeyPUUUOFXGKPNENQ-UHFFFAOYSA-N
MW507.61 g/mol
LogP5.40
Rot. Bonds6

About tert-butyl N-[1-[1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-methylpyrrole-2-carbonyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-methylpyrrole-2-carbonyl]pyrrolidin-3-yl]carbamate (PubChem CID 66882428) has the molecular formula C29H34FN3O4 and a molecular weight of 507.61 g/mol. Its IUPAC name is tert-butyl N-[1-[1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-methylpyrrole-2-carbonyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-methylpyrrole-2-carbonyl]pyrrolidin-3-yl]carbamate
PubChem CID66882428
Molecular FormulaC29H34FN3O4
Molecular Weight507.61 g/mol
Exact Mass507.25
IUPAC Nametert-butyl N-[1-[1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-methylpyrrole-2-carbonyl]pyrrolidin-3-yl]carbamate
SMILESCOc1ccc(-c2c(C)cn(Cc3ccc(F)cc3)c2C(=O)N2CCC(NC(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C29H34FN3O4/c1-19-16-33(17-20-6-10-22(30)11-7-20)26(25(19)21-8-12-24(36-5)13-9-21)27(34)32-15-14-23(18-32)31-28(35)37-29(2,3)4/h6-13,16,23H,14-15,17-18H2,1-5H3,(H,31,35)
InChIKeyPUUUOFXGKPNENQ-UHFFFAOYSA-N
XLogP5.40
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.61
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[1-[1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-methylpyrrole-2-carbonyl]pyrrolidin-3-yl]carbamate with MolForge

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

Launch Full Analysis

Related Compounds

7-fluoro-3-[4-[4-(4-methoxybenzoyl)piperidin-1-yl]-4-oxobutyl]-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 118498266
N-[2-(4-methoxyphenyl)ethyl]-1-methyl-2-pyrrolecarboxamide
CID 24820011
N-[(3S)-3-[(3-ethoxybenzoyl)-methylamino]-4-phenylbutyl]-1-methylpyrrole-2-carboxamide
CID 59475183
US10689357, Example 19
CID 146249102
Edralbrutinib
CID 118649391
2-(2-benzoylpyrrol-1-yl)-N-[(2-methoxyphenyl)methyl]propanamide
CID 6623393
2-(2-Benzoyl-1H-pyrrol-1-YL)-N-[(2-methoxyphenyl)methyl]acetamide
CID 20889244
N-[(2-Methoxyphenyl)methyl]-2-[2-(2-methylbenzoyl)-1H-pyrrol-1-YL]acetamide
CID 20889288
N-[(3-Methoxyphenyl)methyl]-2-[2-(2-methylbenzoyl)-1H-pyrrol-1-YL]acetamide
CID 20889289
[(1R)-1-[[(2S)-2-[[(2S)-2-[(3-fluoropyridine-2-carbonyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid
CID 52947538
ethyl 1-[(3R)-1-[(tert-butoxy)carbonyl]pyrrolidin-3-yl]-3-cyano-4-[4-(2,6-difluorophenoxy)phenyl]-1H-pyrrole-2-carboxylate
CID 118651510
tert-butyl N-[1-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)benzoyl]pyrrolidin-3-yl]carbamate
CID 124222783

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-methylpyrrole-2-carbonyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-methylpyrrole-2-carbonyl]pyrrolidin-3-yl]carbamate (CID 66882428) is tert-butyl N-[1-[1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-methylpyrrole-2-carbonyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-methylpyrrole-2-carbonyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-methylpyrrole-2-carbonyl]pyrrolidin-3-yl]carbamate is COc1ccc(-c2c(C)cn(Cc3ccc(F)cc3)c2C(=O)N2CCC(NC(=O)OC(C)(C)C)C2)cc1.
What is the InChIKey of tert-butyl N-[1-[1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-methylpyrrole-2-carbonyl]pyrrolidin-3-yl]carbamate?
The InChIKey is PUUUOFXGKPNENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN3O4/c1-19-16-33(17-20-6-10-22(30)11-7-20)26(25(19)21-8-12-24(36-5)13-9-21)27(34)32-15-14-23(18-32)31-28(35)37-29(2,3)4/h6-13,16,23H,14-15,17-18H2,1-5H3,(H,31,35).
What are the key properties of tert-butyl N-[1-[1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-methylpyrrole-2-carbonyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-methylpyrrole-2-carbonyl]pyrrolidin-3-yl]carbamate has a molecular weight of 507.61 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-methylpyrrole-2-carbonyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 66882428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).