1-[4-[4-amino-7-(2-pyrrolidin-2-ylethynyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C27H22F3N5OS — CID 18451108

IUPAC1-[4-[4-amino-7-(2-pyrrolidin-2-ylethynyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESNc1ncc(C#CC2CCCN2)c2scc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12
InChIInChI=1S/C27H22F3N5OS/c28-27(29,30)18-3-1-4-21(13-18)35-26(36)34-20-10-6-16(7-11-20)22-15-37-24-17(14-33-25(31)23(22)24)8-9-19-5-2-12-32-19/h1,3-4,6-7,10-11,13-15,19,32H,2,5,12H2,(H2,31,33)(H2,34,35,36)
InChIKeyFFDSLEVDUUSWRV-UHFFFAOYSA-N
MW521.57 g/mol
LogP6.31
Rot. Bonds3

About 1-[4-[4-amino-7-(2-pyrrolidin-2-ylethynyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[4-[4-amino-7-(2-pyrrolidin-2-ylethynyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 18451108) has the molecular formula C27H22F3N5OS and a molecular weight of 521.57 g/mol. Its IUPAC name is 1-[4-[4-amino-7-(2-pyrrolidin-2-ylethynyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[4-amino-7-(2-pyrrolidin-2-ylethynyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID18451108
Molecular FormulaC27H22F3N5OS
Molecular Weight521.57 g/mol
Exact Mass521.15
IUPAC Name1-[4-[4-amino-7-(2-pyrrolidin-2-ylethynyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESNc1ncc(C#CC2CCCN2)c2scc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12
InChIInChI=1S/C27H22F3N5OS/c28-27(29,30)18-3-1-4-21(13-18)35-26(36)34-20-10-6-16(7-11-20)22-15-37-24-17(14-33-25(31)23(22)24)8-9-19-5-2-12-32-19/h1,3-4,6-7,10-11,13-15,19,32H,2,5,12H2,(H2,31,33)(H2,34,35,36)
InChIKeyFFDSLEVDUUSWRV-UHFFFAOYSA-N
XLogP6.31
TPSA92.07 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.57
LogP ≤ 56.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[4-[4-amino-7-(2-pyrrolidin-2-ylethynyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea 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

1-[4-(4-amino-7-prop-1-ynylthieno[3,2-c]pyridin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 174495174
(2S)-2-[2-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]ethynyl]pyrrolidine-1-carboxylic acid
CID 68678886
1-[4-[4-amino-7-(2-pyridin-4-ylethynyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 18451311
1-[3-(4-amino-7-pyridin-3-ylthieno[3,2-c]pyridin-3-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 59823462
1-[4-[4-amino-7-(3-phenoxyprop-1-ynyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea
CID 18451214
tert-butyl N-[3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]prop-2-ynyl]carbamate
CID 18451439
[3-[4-amino-3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]prop-2-ynylamino]methyl hydrogen sulfite
CID 174495283
N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolidine-2-carboxamide
CID 119301878
tert-butyl N-[3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]prop-2-ynyl]-N-ethylcarbamate
CID 18451440
1-[4-[4-amino-7-(3-aminophenyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea
CID 18451144
1-[4-(4-amino-7-thiophen-3-ylthieno[3,2-c]pyridin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 18451329
1-[4-[4-amino-7-(1H-indol-6-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 18451070

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-7-(2-pyrrolidin-2-ylethynyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[4-amino-7-(2-pyrrolidin-2-ylethynyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 18451108) is 1-[4-[4-amino-7-(2-pyrrolidin-2-ylethynyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[4-amino-7-(2-pyrrolidin-2-ylethynyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[4-amino-7-(2-pyrrolidin-2-ylethynyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is Nc1ncc(C#CC2CCCN2)c2scc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12.
What is the InChIKey of 1-[4-[4-amino-7-(2-pyrrolidin-2-ylethynyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is FFDSLEVDUUSWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N5OS/c28-27(29,30)18-3-1-4-21(13-18)35-26(36)34-20-10-6-16(7-11-20)22-15-37-24-17(14-33-25(31)23(22)24)8-9-19-5-2-12-32-19/h1,3-4,6-7,10-11,13-15,19,32H,2,5,12H2,(H2,31,33)(H2,34,35,36).
What are the key properties of 1-[4-[4-amino-7-(2-pyrrolidin-2-ylethynyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[4-[4-amino-7-(2-pyrrolidin-2-ylethynyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 521.57 g/mol, XLogP of 6.31, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-7-(2-pyrrolidin-2-ylethynyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 18451108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).