1-[4-[4-amino-3-(3-methoxyphenyl)pyrrolo[3,2-c]pyridin-1-yl]butyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea

C26H25ClF3N5O2 — CID 59765100

IUPAC1-[4-[4-amino-3-(3-methoxyphenyl)pyrrolo[3,2-c]pyridin-1-yl]butyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESCOc1cccc(-c2cn(CCCCNC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c3ccnc(N)c23)c1
InChIInChI=1S/C26H25ClF3N5O2/c1-37-18-6-4-5-16(13-18)19-15-35(22-9-11-32-24(31)23(19)22)12-3-2-10-33-25(36)34-17-7-8-21(27)20(14-17)26(28,29)30/h4-9,11,13-15H,2-3,10,12H2,1H3,(H2,31,32)(H2,33,34,36)
InChIKeyMFNCXZYQCXBYCA-UHFFFAOYSA-N
MW531.97 g/mol
LogP6.57
Rot. Bonds8

About 1-[4-[4-amino-3-(3-methoxyphenyl)pyrrolo[3,2-c]pyridin-1-yl]butyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea

1-[4-[4-amino-3-(3-methoxyphenyl)pyrrolo[3,2-c]pyridin-1-yl]butyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (PubChem CID 59765100) has the molecular formula C26H25ClF3N5O2 and a molecular weight of 531.97 g/mol. Its IUPAC name is 1-[4-[4-amino-3-(3-methoxyphenyl)pyrrolo[3,2-c]pyridin-1-yl]butyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[4-amino-3-(3-methoxyphenyl)pyrrolo[3,2-c]pyridin-1-yl]butyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
PubChem CID59765100
Molecular FormulaC26H25ClF3N5O2
Molecular Weight531.97 g/mol
Exact Mass531.16
IUPAC Name1-[4-[4-amino-3-(3-methoxyphenyl)pyrrolo[3,2-c]pyridin-1-yl]butyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESCOc1cccc(-c2cn(CCCCNC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c3ccnc(N)c23)c1
InChIInChI=1S/C26H25ClF3N5O2/c1-37-18-6-4-5-16(13-18)19-15-35(22-9-11-32-24(31)23(19)22)12-3-2-10-33-25(36)34-17-7-8-21(27)20(14-17)26(28,29)30/h4-9,11,13-15H,2-3,10,12H2,1H3,(H2,31,32)(H2,33,34,36)
InChIKeyMFNCXZYQCXBYCA-UHFFFAOYSA-N
XLogP6.57
TPSA94.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.97
LogP ≤ 56.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-3-(3-methoxyphenyl)pyrrolo[3,2-c]pyridin-1-yl]butyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[4-amino-3-(3-methoxyphenyl)pyrrolo[3,2-c]pyridin-1-yl]butyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (CID 59765100) is 1-[4-[4-amino-3-(3-methoxyphenyl)pyrrolo[3,2-c]pyridin-1-yl]butyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[4-amino-3-(3-methoxyphenyl)pyrrolo[3,2-c]pyridin-1-yl]butyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[4-amino-3-(3-methoxyphenyl)pyrrolo[3,2-c]pyridin-1-yl]butyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is COc1cccc(-c2cn(CCCCNC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c3ccnc(N)c23)c1.
What is the InChIKey of 1-[4-[4-amino-3-(3-methoxyphenyl)pyrrolo[3,2-c]pyridin-1-yl]butyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The InChIKey is MFNCXZYQCXBYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF3N5O2/c1-37-18-6-4-5-16(13-18)19-15-35(22-9-11-32-24(31)23(19)22)12-3-2-10-33-25(36)34-17-7-8-21(27)20(14-17)26(28,29)30/h4-9,11,13-15H,2-3,10,12H2,1H3,(H2,31,32)(H2,33,34,36).
What are the key properties of 1-[4-[4-amino-3-(3-methoxyphenyl)pyrrolo[3,2-c]pyridin-1-yl]butyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
1-[4-[4-amino-3-(3-methoxyphenyl)pyrrolo[3,2-c]pyridin-1-yl]butyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 531.97 g/mol, XLogP of 6.57, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-3-(3-methoxyphenyl)pyrrolo[3,2-c]pyridin-1-yl]butyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 59765100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).