3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(2-pyrrolidin-1-ylethyl)pyrrolo[3,2-c]pyridine-1-carboxamide

C28H26ClF3N6O2 — CID 51040980

IUPAC3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(2-pyrrolidin-1-ylethyl)pyrrolo[3,2-c]pyridine-1-carboxamide
SMILESO=C(Nc1ccc(-c2cn(C(=O)NCCN3CCCC3)c3ccncc23)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C28H26ClF3N6O2/c29-24-8-7-20(15-23(24)28(30,31)32)36-26(39)35-19-5-3-18(4-6-19)22-17-38(25-9-10-33-16-21(22)25)27(40)34-11-14-37-12-1-2-13-37/h3-10,15-17H,1-2,11-14H2,(H,34,40)(H2,35,36,39)
InChIKeyGVVOERLOWRQIPF-UHFFFAOYSA-N
MW571.00 g/mol
LogP6.67
Rot. Bonds6

About 3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(2-pyrrolidin-1-ylethyl)pyrrolo[3,2-c]pyridine-1-carboxamide

3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(2-pyrrolidin-1-ylethyl)pyrrolo[3,2-c]pyridine-1-carboxamide (PubChem CID 51040980) has the molecular formula C28H26ClF3N6O2 and a molecular weight of 571.00 g/mol. Its IUPAC name is 3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(2-pyrrolidin-1-ylethyl)pyrrolo[3,2-c]pyridine-1-carboxamide.

Molecular Properties

Compound Name3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(2-pyrrolidin-1-ylethyl)pyrrolo[3,2-c]pyridine-1-carboxamide
PubChem CID51040980
Molecular FormulaC28H26ClF3N6O2
Molecular Weight571.00 g/mol
Exact Mass570.18
IUPAC Name3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(2-pyrrolidin-1-ylethyl)pyrrolo[3,2-c]pyridine-1-carboxamide
SMILESO=C(Nc1ccc(-c2cn(C(=O)NCCN3CCCC3)c3ccncc23)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C28H26ClF3N6O2/c29-24-8-7-20(15-23(24)28(30,31)32)36-26(39)35-19-5-3-18(4-6-19)22-17-38(25-9-10-33-16-21(22)25)27(40)34-11-14-37-12-1-2-13-37/h3-10,15-17H,1-2,11-14H2,(H,34,40)(H2,35,36,39)
InChIKeyGVVOERLOWRQIPF-UHFFFAOYSA-N
XLogP6.67
TPSA91.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.00
LogP ≤ 56.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(2-pyrrolidin-1-ylethyl)pyrrolo[3,2-c]pyridine-1-carboxamide?
The IUPAC name of 3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(2-pyrrolidin-1-ylethyl)pyrrolo[3,2-c]pyridine-1-carboxamide (CID 51040980) is 3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(2-pyrrolidin-1-ylethyl)pyrrolo[3,2-c]pyridine-1-carboxamide.
What is the SMILES notation for 3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(2-pyrrolidin-1-ylethyl)pyrrolo[3,2-c]pyridine-1-carboxamide?
The canonical SMILES for 3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(2-pyrrolidin-1-ylethyl)pyrrolo[3,2-c]pyridine-1-carboxamide is O=C(Nc1ccc(-c2cn(C(=O)NCCN3CCCC3)c3ccncc23)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(2-pyrrolidin-1-ylethyl)pyrrolo[3,2-c]pyridine-1-carboxamide?
The InChIKey is GVVOERLOWRQIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF3N6O2/c29-24-8-7-20(15-23(24)28(30,31)32)36-26(39)35-19-5-3-18(4-6-19)22-17-38(25-9-10-33-16-21(22)25)27(40)34-11-14-37-12-1-2-13-37/h3-10,15-17H,1-2,11-14H2,(H,34,40)(H2,35,36,39).
What are the key properties of 3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(2-pyrrolidin-1-ylethyl)pyrrolo[3,2-c]pyridine-1-carboxamide?
3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(2-pyrrolidin-1-ylethyl)pyrrolo[3,2-c]pyridine-1-carboxamide has a molecular weight of 571.00 g/mol, XLogP of 6.67, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(2-pyrrolidin-1-ylethyl)pyrrolo[3,2-c]pyridine-1-carboxamide is sourced from PubChem (CID 51040980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).