N-[1-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[3,2-c]pyridin-4-yl]benzamide

C28H20F3N5O2 — CID 70696569

IUPACN-[1-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[3,2-c]pyridin-4-yl]benzamide
SMILESO=C(Nc1cccc(-n2ccc3c(NC(=O)c4ccccc4)nccc32)c1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H20F3N5O2/c29-28(30,31)19-8-4-9-20(16-19)33-27(38)34-21-10-5-11-22(17-21)36-15-13-23-24(36)12-14-32-25(23)35-26(37)18-6-2-1-3-7-18/h1-17H,(H,32,35,37)(H2,33,34,38)
InChIKeyIZSWPGRUVOQUFJ-UHFFFAOYSA-N
MW515.50 g/mol
LogP6.94
Rot. Bonds5

About N-[1-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[3,2-c]pyridin-4-yl]benzamide

N-[1-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[3,2-c]pyridin-4-yl]benzamide (PubChem CID 70696569) has the molecular formula C28H20F3N5O2 and a molecular weight of 515.50 g/mol. Its IUPAC name is N-[1-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[3,2-c]pyridin-4-yl]benzamide.

Molecular Properties

Compound NameN-[1-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[3,2-c]pyridin-4-yl]benzamide
PubChem CID70696569
Molecular FormulaC28H20F3N5O2
Molecular Weight515.50 g/mol
Exact Mass515.16
IUPAC NameN-[1-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[3,2-c]pyridin-4-yl]benzamide
SMILESO=C(Nc1cccc(-n2ccc3c(NC(=O)c4ccccc4)nccc32)c1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H20F3N5O2/c29-28(30,31)19-8-4-9-20(16-19)33-27(38)34-21-10-5-11-22(17-21)36-15-13-23-24(36)12-14-32-25(23)35-26(37)18-6-2-1-3-7-18/h1-17H,(H,32,35,37)(H2,33,34,38)
InChIKeyIZSWPGRUVOQUFJ-UHFFFAOYSA-N
XLogP6.94
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.50
LogP ≤ 56.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)phenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide
CID 46890251
N-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzamide
CID 130471222
1-isoquinolin-1-yl-3-[3-(trifluoromethyl)phenyl]urea
CID 56696689
N-methyl-4-[5-[[3-(trifluoromethyl)phenyl]carbamoylamino]indol-1-yl]pyridine-2-carboxamide
CID 162649978
N-[3-(trifluoromethyl)phenyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 2359720
1-(4-benzoylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 134095686
2-anilino-N-[3-(trifluoromethyl)phenyl]pyridine-4-carboxamide
CID 109176138
N-[4-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-3,5-bis(trifluoromethyl)benzamide
CID 45483706
N-[2,5-diethoxy-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzamide
CID 5163768
2-(benzylamino)-N-[3-(trifluoromethyl)phenyl]pyridine-4-carboxamide
CID 109169562
N-[4-propan-2-yl-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzamide
CID 175308603
1-(4-bromo-2-pyridinyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 102820650

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[3,2-c]pyridin-4-yl]benzamide?
The IUPAC name of N-[1-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[3,2-c]pyridin-4-yl]benzamide (CID 70696569) is N-[1-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[3,2-c]pyridin-4-yl]benzamide.
What is the SMILES notation for N-[1-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[3,2-c]pyridin-4-yl]benzamide?
The canonical SMILES for N-[1-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[3,2-c]pyridin-4-yl]benzamide is O=C(Nc1cccc(-n2ccc3c(NC(=O)c4ccccc4)nccc32)c1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[1-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[3,2-c]pyridin-4-yl]benzamide?
The InChIKey is IZSWPGRUVOQUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F3N5O2/c29-28(30,31)19-8-4-9-20(16-19)33-27(38)34-21-10-5-11-22(17-21)36-15-13-23-24(36)12-14-32-25(23)35-26(37)18-6-2-1-3-7-18/h1-17H,(H,32,35,37)(H2,33,34,38).
What are the key properties of N-[1-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[3,2-c]pyridin-4-yl]benzamide?
N-[1-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[3,2-c]pyridin-4-yl]benzamide has a molecular weight of 515.50 g/mol, XLogP of 6.94, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[3,2-c]pyridin-4-yl]benzamide is sourced from PubChem (CID 70696569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).