methyl N-[5-[[[1-[2-(9,9-difluorofluoren-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]methyl]thiophene-3-carboximidoyl]carbamate

C28H26F2N4O4S — CID 174141946

IUPACmethyl N-[5-[[[1-[2-(9,9-difluorofluoren-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]methyl]thiophene-3-carboximidoyl]carbamate
SMILES[H]/N=C(\NC(=O)OC)c1csc(CNC(=O)C2CCCN2C(=O)Cc2ccc3c(c2)-c2ccccc2C3(F)F)c1
InChIInChI=1S/C28H26F2N4O4S/c1-38-27(37)33-25(31)17-13-18(39-15-17)14-32-26(36)23-7-4-10-34(23)24(35)12-16-8-9-22-20(11-16)19-5-2-3-6-21(19)28(22,29)30/h2-3,5-6,8-9,11,13,15,23H,4,7,10,12,14H2,1H3,(H,32,36)(H2,31,33,37)
InChIKeyLMCDZNJMBDBRFI-UHFFFAOYSA-N
MW552.60 g/mol
LogP4.40
Rot. Bonds6

About methyl N-[5-[[[1-[2-(9,9-difluorofluoren-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]methyl]thiophene-3-carboximidoyl]carbamate

methyl N-[5-[[[1-[2-(9,9-difluorofluoren-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]methyl]thiophene-3-carboximidoyl]carbamate (PubChem CID 174141946) has the molecular formula C28H26F2N4O4S and a molecular weight of 552.60 g/mol. Its IUPAC name is methyl N-[5-[[[1-[2-(9,9-difluorofluoren-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]methyl]thiophene-3-carboximidoyl]carbamate.

Molecular Properties

Compound Namemethyl N-[5-[[[1-[2-(9,9-difluorofluoren-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]methyl]thiophene-3-carboximidoyl]carbamate
PubChem CID174141946
Molecular FormulaC28H26F2N4O4S
Molecular Weight552.60 g/mol
Exact Mass552.16
IUPAC Namemethyl N-[5-[[[1-[2-(9,9-difluorofluoren-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]methyl]thiophene-3-carboximidoyl]carbamate
SMILES[H]/N=C(\NC(=O)OC)c1csc(CNC(=O)C2CCCN2C(=O)Cc2ccc3c(c2)-c2ccccc2C3(F)F)c1
InChIInChI=1S/C28H26F2N4O4S/c1-38-27(37)33-25(31)17-13-18(39-15-17)14-32-26(36)23-7-4-10-34(23)24(35)12-16-8-9-22-20(11-16)19-5-2-3-6-21(19)28(22,29)30/h2-3,5-6,8-9,11,13,15,23H,4,7,10,12,14H2,1H3,(H,32,36)(H2,31,33,37)
InChIKeyLMCDZNJMBDBRFI-UHFFFAOYSA-N
XLogP4.40
TPSA111.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.60
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[5-[[[1-[2-(9,9-difluorofluoren-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]methyl]thiophene-3-carboximidoyl]carbamate?
The IUPAC name of methyl N-[5-[[[1-[2-(9,9-difluorofluoren-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]methyl]thiophene-3-carboximidoyl]carbamate (CID 174141946) is methyl N-[5-[[[1-[2-(9,9-difluorofluoren-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]methyl]thiophene-3-carboximidoyl]carbamate.
What is the SMILES notation for methyl N-[5-[[[1-[2-(9,9-difluorofluoren-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]methyl]thiophene-3-carboximidoyl]carbamate?
The canonical SMILES for methyl N-[5-[[[1-[2-(9,9-difluorofluoren-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]methyl]thiophene-3-carboximidoyl]carbamate is [H]/N=C(\NC(=O)OC)c1csc(CNC(=O)C2CCCN2C(=O)Cc2ccc3c(c2)-c2ccccc2C3(F)F)c1.
What is the InChIKey of methyl N-[5-[[[1-[2-(9,9-difluorofluoren-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]methyl]thiophene-3-carboximidoyl]carbamate?
The InChIKey is LMCDZNJMBDBRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N4O4S/c1-38-27(37)33-25(31)17-13-18(39-15-17)14-32-26(36)23-7-4-10-34(23)24(35)12-16-8-9-22-20(11-16)19-5-2-3-6-21(19)28(22,29)30/h2-3,5-6,8-9,11,13,15,23H,4,7,10,12,14H2,1H3,(H,32,36)(H2,31,33,37).
What are the key properties of methyl N-[5-[[[1-[2-(9,9-difluorofluoren-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]methyl]thiophene-3-carboximidoyl]carbamate?
methyl N-[5-[[[1-[2-(9,9-difluorofluoren-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]methyl]thiophene-3-carboximidoyl]carbamate has a molecular weight of 552.60 g/mol, XLogP of 4.40, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[5-[[[1-[2-(9,9-difluorofluoren-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]methyl]thiophene-3-carboximidoyl]carbamate is sourced from PubChem (CID 174141946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).