1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[2-[4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)-2-(piperidin-4-ylamino)pyrimidin-5-yl]ethynyl]phenyl]urea

C33H30ClF3N8O2 — CID 118451960

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[2-[4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)-2-(piperidin-4-ylamino)pyrimidin-5-yl]ethynyl]phenyl]urea
SMILESCn1c(-c2nc(NC3CCNCC3)ncc2C#Cc2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)cc2c1CCNC2=O
InChIInChI=1S/C33H30ClF3N8O2/c1-45-27-11-14-39-30(46)24(27)17-28(45)29-20(18-40-31(44-29)41-21-9-12-38-13-10-21)6-5-19-3-2-4-22(15-19)42-32(47)43-23-7-8-26(34)25(16-23)33(35,36)37/h2-4,7-8,15-18,21,38H,9-14H2,1H3,(H,39,46)(H,40,41,44)(H2,42,43,47)
InChIKeyFOQGZCZDXTVNLB-UHFFFAOYSA-N
MW663.10 g/mol
LogP5.65
Rot. Bonds5

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[2-[4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)-2-(piperidin-4-ylamino)pyrimidin-5-yl]ethynyl]phenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[2-[4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)-2-(piperidin-4-ylamino)pyrimidin-5-yl]ethynyl]phenyl]urea (PubChem CID 118451960) has the molecular formula C33H30ClF3N8O2 and a molecular weight of 663.10 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[2-[4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)-2-(piperidin-4-ylamino)pyrimidin-5-yl]ethynyl]phenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[2-[4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)-2-(piperidin-4-ylamino)pyrimidin-5-yl]ethynyl]phenyl]urea
PubChem CID118451960
Molecular FormulaC33H30ClF3N8O2
Molecular Weight663.10 g/mol
Exact Mass662.21
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[2-[4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)-2-(piperidin-4-ylamino)pyrimidin-5-yl]ethynyl]phenyl]urea
SMILESCn1c(-c2nc(NC3CCNCC3)ncc2C#Cc2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)cc2c1CCNC2=O
InChIInChI=1S/C33H30ClF3N8O2/c1-45-27-11-14-39-30(46)24(27)17-28(45)29-20(18-40-31(44-29)41-21-9-12-38-13-10-21)6-5-19-3-2-4-22(15-19)42-32(47)43-23-7-8-26(34)25(16-23)33(35,36)37/h2-4,7-8,15-18,21,38H,9-14H2,1H3,(H,39,46)(H,40,41,44)(H2,42,43,47)
InChIKeyFOQGZCZDXTVNLB-UHFFFAOYSA-N
XLogP5.65
TPSA125.00 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.10
LogP ≤ 55.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[2-[4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)-2-(piperidin-4-ylamino)pyrimidin-5-yl]ethynyl]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

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[2-[4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)-2-(piperidin-4-ylamino)pyrimidin-5-yl]ethynyl]phenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[2-[4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)-2-(piperidin-4-ylamino)pyrimidin-5-yl]ethynyl]phenyl]urea (CID 118451960) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[2-[4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)-2-(piperidin-4-ylamino)pyrimidin-5-yl]ethynyl]phenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[2-[4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)-2-(piperidin-4-ylamino)pyrimidin-5-yl]ethynyl]phenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[2-[4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)-2-(piperidin-4-ylamino)pyrimidin-5-yl]ethynyl]phenyl]urea is Cn1c(-c2nc(NC3CCNCC3)ncc2C#Cc2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)cc2c1CCNC2=O.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[2-[4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)-2-(piperidin-4-ylamino)pyrimidin-5-yl]ethynyl]phenyl]urea?
The InChIKey is FOQGZCZDXTVNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30ClF3N8O2/c1-45-27-11-14-39-30(46)24(27)17-28(45)29-20(18-40-31(44-29)41-21-9-12-38-13-10-21)6-5-19-3-2-4-22(15-19)42-32(47)43-23-7-8-26(34)25(16-23)33(35,36)37/h2-4,7-8,15-18,21,38H,9-14H2,1H3,(H,39,46)(H,40,41,44)(H2,42,43,47).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[2-[4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)-2-(piperidin-4-ylamino)pyrimidin-5-yl]ethynyl]phenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[2-[4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)-2-(piperidin-4-ylamino)pyrimidin-5-yl]ethynyl]phenyl]urea has a molecular weight of 663.10 g/mol, XLogP of 5.65, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[2-[4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)-2-(piperidin-4-ylamino)pyrimidin-5-yl]ethynyl]phenyl]urea is sourced from PubChem (CID 118451960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).