1-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea

C21H21F3N4OS — CID 20907725

IUPAC1-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCN1CCc2c(sc(-n3cccc3)c2CNC(=O)Nc2ccccc2C(F)(F)F)C1
InChIInChI=1S/C21H21F3N4OS/c1-27-11-8-14-15(19(30-18(14)13-27)28-9-4-5-10-28)12-25-20(29)26-17-7-3-2-6-16(17)21(22,23)24/h2-7,9-10H,8,11-13H2,1H3,(H2,25,26,29)
InChIKeyOVPWMQPXPWIJDD-UHFFFAOYSA-N
MW434.49 g/mol
LogP4.87
Rot. Bonds4

About 1-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea

1-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 20907725) has the molecular formula C21H21F3N4OS and a molecular weight of 434.49 g/mol. Its IUPAC name is 1-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID20907725
Molecular FormulaC21H21F3N4OS
Molecular Weight434.49 g/mol
Exact Mass434.14
IUPAC Name1-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCN1CCc2c(sc(-n3cccc3)c2CNC(=O)Nc2ccccc2C(F)(F)F)C1
InChIInChI=1S/C21H21F3N4OS/c1-27-11-8-14-15(19(30-18(14)13-27)28-9-4-5-10-28)12-25-20(29)26-17-7-3-2-6-16(17)21(22,23)24/h2-7,9-10H,8,11-13H2,1H3,(H2,25,26,29)
InChIKeyOVPWMQPXPWIJDD-UHFFFAOYSA-N
XLogP4.87
TPSA49.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea with MolForge

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Related Compounds

1-(4-chlorophenyl)-3-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]urea
CID 20907697
1-(3-fluorophenyl)-3-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]urea
CID 20888428
ethyl 4,5-dimethyl-2-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]thiophene-3-carboxylate
CID 118462304
ethyl 2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-1-benzothiophene-3-carboxylate
CID 118462338
tert-butyl 2-[(6-prop-2-enyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126577302
(Z)-2-cyano-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 108822989
tert-butyl N-[4-[[2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]butyl]carbamate
CID 126577133
ethyl 2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126577170
1-[(6-cyclopropyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]-3-(7,7-dimethyl-5-oxo-6-oxa-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),3-dien-3-yl)urea
CID 163552012
1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 94800617
(7R)-7-methyl-N-[2-(trifluoromethyl)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92873560
N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetamide
CID 32690879

Frequently Asked Questions

What is the IUPAC name of 1-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 20907725) is 1-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea is CN1CCc2c(sc(-n3cccc3)c2CNC(=O)Nc2ccccc2C(F)(F)F)C1.
What is the InChIKey of 1-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is OVPWMQPXPWIJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4OS/c1-27-11-8-14-15(19(30-18(14)13-27)28-9-4-5-10-28)12-25-20(29)26-17-7-3-2-6-16(17)21(22,23)24/h2-7,9-10H,8,11-13H2,1H3,(H2,25,26,29).
What are the key properties of 1-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea?
1-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 434.49 g/mol, XLogP of 4.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 20907725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).