1-[amino-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-λ4-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

C24H28F2N4OS — CID 142522766

IUPAC1-[amino-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-λ4-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESNS(=NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1ccc(CN2CCC(F)(F)C2)cc1
InChIInChI=1S/C24H28F2N4OS/c25-24(26)11-12-30(15-24)14-16-7-9-19(10-8-16)32(27)29-23(31)28-22-20-5-1-3-17(20)13-18-4-2-6-21(18)22/h7-10,13H,1-6,11-12,14-15H2,(H3,27,28,29,31)
InChIKeyYUARQEFRVARJFS-UHFFFAOYSA-N
MW458.58 g/mol
LogP4.77
Rot. Bonds4

About 1-[amino-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-λ4-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

1-[amino-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-λ4-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (PubChem CID 142522766) has the molecular formula C24H28F2N4OS and a molecular weight of 458.58 g/mol. Its IUPAC name is 1-[amino-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-λ4-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.

Molecular Properties

Compound Name1-[amino-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-λ4-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
PubChem CID142522766
Molecular FormulaC24H28F2N4OS
Molecular Weight458.58 g/mol
Exact Mass458.20
IUPAC Name1-[amino-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-λ4-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESNS(=NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1ccc(CN2CCC(F)(F)C2)cc1
InChIInChI=1S/C24H28F2N4OS/c25-24(26)11-12-30(15-24)14-16-7-9-19(10-8-16)32(27)29-23(31)28-22-20-5-1-3-17(20)13-18-4-2-6-21(18)22/h7-10,13H,1-6,11-12,14-15H2,(H3,27,28,29,31)
InChIKeyYUARQEFRVARJFS-UHFFFAOYSA-N
XLogP4.77
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[amino-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-λ4-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea with MolForge

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Related Compounds

ethene;formaldehyde;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide;methanamine;1-[(4-methylphenyl)methyl]azetidine
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3-[(3,3-difluoropyrrolidin-1-yl)methyl]benzoic acid;hydrochloride
CID 137332046
4-[(dimethylamino)methyl]benzenesulfinamide;1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea
CID 142522980
3,3-difluoro-1-[(4-nitrophenyl)methyl]pyrrolidine
CID 59410316
[3-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]urea
CID 173222683
4,4-difluoro-1-[(4-fluorophenyl)methyl]piperidine
CID 58243431
methyl 4-bromo-3-[(3,3-difluoropyrrolidin-1-yl)methyl]benzoate
CID 169410384
N-(2,5-dichlorophenyl)-2-(3,3-difluoropyrrolidin-1-yl)acetamide
CID 171701418
N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-morpholin-4-ylacetamide
CID 3069954
4-[(4,4-difluoropiperidin-1-yl)methyl]-N-methylaniline
CID 116991205
(5R)-2-[(4-chloro-3-fluorophenyl)methyl]-N,N-dimethyl-2,7-diazaspiro[4.5]decane-7-carboxamide
CID 97482624
3,3-difluoro-1-[(4-nitrophenyl)methyl]piperidine
CID 59410283

Frequently Asked Questions

What is the IUPAC name of 1-[amino-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-λ4-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The IUPAC name of 1-[amino-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-λ4-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (CID 142522766) is 1-[amino-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-λ4-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.
What is the SMILES notation for 1-[amino-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-λ4-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The canonical SMILES for 1-[amino-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-λ4-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is NS(=NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1ccc(CN2CCC(F)(F)C2)cc1.
What is the InChIKey of 1-[amino-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-λ4-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The InChIKey is YUARQEFRVARJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N4OS/c25-24(26)11-12-30(15-24)14-16-7-9-19(10-8-16)32(27)29-23(31)28-22-20-5-1-3-17(20)13-18-4-2-6-21(18)22/h7-10,13H,1-6,11-12,14-15H2,(H3,27,28,29,31).
What are the key properties of 1-[amino-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-λ4-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
1-[amino-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-λ4-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea has a molecular weight of 458.58 g/mol, XLogP of 4.77, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-λ4-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is sourced from PubChem (CID 142522766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).