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

C34H28Cl2F6N6O3 — CID 59765140

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]butyl]-3-(3-methoxyphenyl)pyrrolo[3,2-c]pyridin-4-yl]urea
SMILESCOc1cccc(-c2cn(CCCCNC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c3ccnc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c23)c1
InChIInChI=1S/C34H28Cl2F6N6O3/c1-51-22-6-4-5-19(15-22)23-18-48(14-3-2-12-44-31(49)45-20-7-9-26(35)24(16-20)33(37,38)39)28-11-13-43-30(29(23)28)47-32(50)46-21-8-10-27(36)25(17-21)34(40,41)42/h4-11,13,15-18H,2-3,12,14H2,1H3,(H2,44,45,49)(H2,43,46,47,50)
InChIKeyRMFKJELRUYMKSG-UHFFFAOYSA-N
MW753.53 g/mol
LogP10.30
Rot. Bonds10

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

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]butyl]-3-(3-methoxyphenyl)pyrrolo[3,2-c]pyridin-4-yl]urea (PubChem CID 59765140) has the molecular formula C34H28Cl2F6N6O3 and a molecular weight of 753.53 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]butyl]-3-(3-methoxyphenyl)pyrrolo[3,2-c]pyridin-4-yl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]butyl]-3-(3-methoxyphenyl)pyrrolo[3,2-c]pyridin-4-yl]urea
PubChem CID59765140
Molecular FormulaC34H28Cl2F6N6O3
Molecular Weight753.53 g/mol
Exact Mass752.15
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]butyl]-3-(3-methoxyphenyl)pyrrolo[3,2-c]pyridin-4-yl]urea
SMILESCOc1cccc(-c2cn(CCCCNC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c3ccnc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c23)c1
InChIInChI=1S/C34H28Cl2F6N6O3/c1-51-22-6-4-5-19(15-22)23-18-48(14-3-2-12-44-31(49)45-20-7-9-26(35)24(16-20)33(37,38)39)28-11-13-43-30(29(23)28)47-32(50)46-21-8-10-27(36)25(17-21)34(40,41)42/h4-11,13,15-18H,2-3,12,14H2,1H3,(H2,44,45,49)(H2,43,46,47,50)
InChIKeyRMFKJELRUYMKSG-UHFFFAOYSA-N
XLogP10.30
TPSA109.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.53
LogP ≤ 510.30
H-Bond Donors ≤ 54
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-chloro-3-(trifluoromethyl)phenyl]-3-[1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]butyl]-3-(3-methoxyphenyl)pyrrolo[3,2-c]pyridin-4-yl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]butyl]-3-(3-methoxyphenyl)pyrrolo[3,2-c]pyridin-4-yl]urea (CID 59765140) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]butyl]-3-(3-methoxyphenyl)pyrrolo[3,2-c]pyridin-4-yl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]butyl]-3-(3-methoxyphenyl)pyrrolo[3,2-c]pyridin-4-yl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]butyl]-3-(3-methoxyphenyl)pyrrolo[3,2-c]pyridin-4-yl]urea is COc1cccc(-c2cn(CCCCNC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c3ccnc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c23)c1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]butyl]-3-(3-methoxyphenyl)pyrrolo[3,2-c]pyridin-4-yl]urea?
The InChIKey is RMFKJELRUYMKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28Cl2F6N6O3/c1-51-22-6-4-5-19(15-22)23-18-48(14-3-2-12-44-31(49)45-20-7-9-26(35)24(16-20)33(37,38)39)28-11-13-43-30(29(23)28)47-32(50)46-21-8-10-27(36)25(17-21)34(40,41)42/h4-11,13,15-18H,2-3,12,14H2,1H3,(H2,44,45,49)(H2,43,46,47,50).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]butyl]-3-(3-methoxyphenyl)pyrrolo[3,2-c]pyridin-4-yl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]butyl]-3-(3-methoxyphenyl)pyrrolo[3,2-c]pyridin-4-yl]urea has a molecular weight of 753.53 g/mol, XLogP of 10.30, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]butyl]-3-(3-methoxyphenyl)pyrrolo[3,2-c]pyridin-4-yl]urea is sourced from PubChem (CID 59765140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).