1-[4-chloro-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-3-[4-[1-(3-piperidin-1-ylpropoxy)pyrrolo[3,2-c]pyridin-3-yl]phenyl]urea

C29H31ClF3N5O2 — CID 162588808

IUPAC1-[4-chloro-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-3-[4-[1-(3-piperidin-1-ylpropoxy)pyrrolo[3,2-c]pyridin-3-yl]phenyl]urea
SMILESO=C(NC1=CCC(Cl)C(C(F)(F)F)=C1)Nc1ccc(-c2cn(OCCCN3CCCCC3)c3ccncc23)cc1
InChIInChI=1S/C29H31ClF3N5O2/c30-26-10-9-22(17-25(26)29(31,32)33)36-28(39)35-21-7-5-20(6-8-21)24-19-38(27-11-12-34-18-23(24)27)40-16-4-15-37-13-2-1-3-14-37/h5-9,11-12,17-19,26H,1-4,10,13-16H2,(H2,35,36,39)
InChIKeyPPXUFALAGCMBPF-UHFFFAOYSA-N
MW574.05 g/mol
LogP6.51
Rot. Bonds8

About 1-[4-chloro-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-3-[4-[1-(3-piperidin-1-ylpropoxy)pyrrolo[3,2-c]pyridin-3-yl]phenyl]urea

1-[4-chloro-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-3-[4-[1-(3-piperidin-1-ylpropoxy)pyrrolo[3,2-c]pyridin-3-yl]phenyl]urea (PubChem CID 162588808) has the molecular formula C29H31ClF3N5O2 and a molecular weight of 574.05 g/mol. Its IUPAC name is 1-[4-chloro-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-3-[4-[1-(3-piperidin-1-ylpropoxy)pyrrolo[3,2-c]pyridin-3-yl]phenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-3-[4-[1-(3-piperidin-1-ylpropoxy)pyrrolo[3,2-c]pyridin-3-yl]phenyl]urea
PubChem CID162588808
Molecular FormulaC29H31ClF3N5O2
Molecular Weight574.05 g/mol
Exact Mass573.21
IUPAC Name1-[4-chloro-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-3-[4-[1-(3-piperidin-1-ylpropoxy)pyrrolo[3,2-c]pyridin-3-yl]phenyl]urea
SMILESO=C(NC1=CCC(Cl)C(C(F)(F)F)=C1)Nc1ccc(-c2cn(OCCCN3CCCCC3)c3ccncc23)cc1
InChIInChI=1S/C29H31ClF3N5O2/c30-26-10-9-22(17-25(26)29(31,32)33)36-28(39)35-21-7-5-20(6-8-21)24-19-38(27-11-12-34-18-23(24)27)40-16-4-15-37-13-2-1-3-14-37/h5-9,11-12,17-19,26H,1-4,10,13-16H2,(H2,35,36,39)
InChIKeyPPXUFALAGCMBPF-UHFFFAOYSA-N
XLogP6.51
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.05
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[[4-chloro-3-(2-methylbut-3-en-2-yl)phenyl]carbamoylamino]phenyl]-N-(2-piperidin-1-ylethyl)pyrrolo[3,2-c]pyridine-1-carboxamide
CID 123670610
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[1-[2-(2H-pyridin-1-yl)ethylsulfamoyl]pyrrolo[3,2-c]pyridin-3-yl]phenyl]urea
CID 141263992
1-(5-piperidin-1-ylpentan-2-yl)-3-(4-pyridin-3-ylphenyl)urea
CID 143531591
1-[4-[6-(2-pyrrolidin-1-ylethylamino)-1H-indazol-4-yl]phenyl]-3-[3-(trifluoromethoxy)phenyl]urea
CID 51040340
1-[4-(2,2-difluoroethyl)-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]urea
CID 162552988
1-(2-piperidin-1-ylethyl)-3-(trifluoromethyl)pyrazolo[4,3-c]pyridine
CID 99841300
N-[4-[3-(azepan-1-yl)propoxy]phenyl]-2-methoxy-2-methylpropanamide
CID 100692930
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-piperidin-1-ylpropanamide
CID 109013943
1-[4-(3-morpholin-4-ylpropoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 25014776
4-chloro-N-(3-piperidin-1-ylpropyl)pyridine-3-carboxamide
CID 81226066
2,2-dimethyl-N-[4-(3-piperidin-1-ylpropoxy)phenyl]propanamide
CID 100690251
1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea
CID 24991972

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-3-[4-[1-(3-piperidin-1-ylpropoxy)pyrrolo[3,2-c]pyridin-3-yl]phenyl]urea?
The IUPAC name of 1-[4-chloro-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-3-[4-[1-(3-piperidin-1-ylpropoxy)pyrrolo[3,2-c]pyridin-3-yl]phenyl]urea (CID 162588808) is 1-[4-chloro-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-3-[4-[1-(3-piperidin-1-ylpropoxy)pyrrolo[3,2-c]pyridin-3-yl]phenyl]urea.
What is the SMILES notation for 1-[4-chloro-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-3-[4-[1-(3-piperidin-1-ylpropoxy)pyrrolo[3,2-c]pyridin-3-yl]phenyl]urea?
The canonical SMILES for 1-[4-chloro-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-3-[4-[1-(3-piperidin-1-ylpropoxy)pyrrolo[3,2-c]pyridin-3-yl]phenyl]urea is O=C(NC1=CCC(Cl)C(C(F)(F)F)=C1)Nc1ccc(-c2cn(OCCCN3CCCCC3)c3ccncc23)cc1.
What is the InChIKey of 1-[4-chloro-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-3-[4-[1-(3-piperidin-1-ylpropoxy)pyrrolo[3,2-c]pyridin-3-yl]phenyl]urea?
The InChIKey is PPXUFALAGCMBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClF3N5O2/c30-26-10-9-22(17-25(26)29(31,32)33)36-28(39)35-21-7-5-20(6-8-21)24-19-38(27-11-12-34-18-23(24)27)40-16-4-15-37-13-2-1-3-14-37/h5-9,11-12,17-19,26H,1-4,10,13-16H2,(H2,35,36,39).
What are the key properties of 1-[4-chloro-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-3-[4-[1-(3-piperidin-1-ylpropoxy)pyrrolo[3,2-c]pyridin-3-yl]phenyl]urea?
1-[4-chloro-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-3-[4-[1-(3-piperidin-1-ylpropoxy)pyrrolo[3,2-c]pyridin-3-yl]phenyl]urea has a molecular weight of 574.05 g/mol, XLogP of 6.51, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-3-[4-[1-(3-piperidin-1-ylpropoxy)pyrrolo[3,2-c]pyridin-3-yl]phenyl]urea is sourced from PubChem (CID 162588808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).