N-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrrolidin-3-yl]-4-fluoropyrrolidine-2-carboxamide

C18H23FN4OS — CID 77219560

IUPACN-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrrolidin-3-yl]-4-fluoropyrrolidine-2-carboxamide
SMILESN#Cc1c(N2CCC(NC(=O)C3CC(F)CN3)C2)sc2c1CCCC2
InChIInChI=1S/C18H23FN4OS/c19-11-7-15(21-9-11)17(24)22-12-5-6-23(10-12)18-14(8-20)13-3-1-2-4-16(13)25-18/h11-12,15,21H,1-7,9-10H2,(H,22,24)
InChIKeyNNLXEMITGNKWBH-UHFFFAOYSA-N
MW362.47 g/mol
LogP1.89
Rot. Bonds3

About N-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrrolidin-3-yl]-4-fluoropyrrolidine-2-carboxamide

N-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrrolidin-3-yl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 77219560) has the molecular formula C18H23FN4OS and a molecular weight of 362.47 g/mol. Its IUPAC name is N-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrrolidin-3-yl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrrolidin-3-yl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID77219560
Molecular FormulaC18H23FN4OS
Molecular Weight362.47 g/mol
Exact Mass362.16
IUPAC NameN-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrrolidin-3-yl]-4-fluoropyrrolidine-2-carboxamide
SMILESN#Cc1c(N2CCC(NC(=O)C3CC(F)CN3)C2)sc2c1CCCC2
InChIInChI=1S/C18H23FN4OS/c19-11-7-15(21-9-11)17(24)22-12-5-6-23(10-12)18-14(8-20)13-3-1-2-4-16(13)25-18/h11-12,15,21H,1-7,9-10H2,(H,22,24)
InChIKeyNNLXEMITGNKWBH-UHFFFAOYSA-N
XLogP1.89
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrrolidin-3-yl]-4-fluoropyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S)-N-[1-[2-cyano-4-(4-fluorophenyl)phenyl]pyrrolidin-3-yl]-4-fluoropyrrolidine-2-carboxamide
CID 67060649
(1S,2S,3S,4S)-3-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98293032
2-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile
CID 98292847
2-[(1R,2R,3R,7R,8R,9R,10S,14R)-5-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 98301202
2-[(1S,2R,3R,7R,8R,9R,10S,14S)-5-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 98301205
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclopropanecarboxamide
CID 679001
1-N,4-N-bis(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclohexane-1,4-dicarboxamide
CID 2375460
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclohexanecarboxamide
CID 847352
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)cyclobutanecarboxamide
CID 17172917
trans-(1S,2S)-2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 2146215
2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 60792196
(1R,2R,3R,4R)-3-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124605053

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrrolidin-3-yl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of N-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrrolidin-3-yl]-4-fluoropyrrolidine-2-carboxamide (CID 77219560) is N-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrrolidin-3-yl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for N-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrrolidin-3-yl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for N-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrrolidin-3-yl]-4-fluoropyrrolidine-2-carboxamide is N#Cc1c(N2CCC(NC(=O)C3CC(F)CN3)C2)sc2c1CCCC2.
What is the InChIKey of N-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrrolidin-3-yl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is NNLXEMITGNKWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4OS/c19-11-7-15(21-9-11)17(24)22-12-5-6-23(10-12)18-14(8-20)13-3-1-2-4-16(13)25-18/h11-12,15,21H,1-7,9-10H2,(H,22,24).
What are the key properties of N-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrrolidin-3-yl]-4-fluoropyrrolidine-2-carboxamide?
N-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrrolidin-3-yl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 362.47 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrrolidin-3-yl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 77219560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).