3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

C22H15F4N5O2 — CID 57445292

IUPAC3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESNC(=O)c1[nH]c2ncccc2c1-c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1
InChIInChI=1S/C22H15F4N5O2/c23-15-8-5-12(22(24,25)26)10-16(15)30-21(33)29-13-6-3-11(4-7-13)17-14-2-1-9-28-20(14)31-18(17)19(27)32/h1-10H,(H2,27,32)(H,28,31)(H2,29,30,33)
InChIKeyBDKXAKGVSWBPES-UHFFFAOYSA-N
MW457.39 g/mol
LogP5.13
Rot. Bonds4

About 3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (PubChem CID 57445292) has the molecular formula C22H15F4N5O2 and a molecular weight of 457.39 g/mol. Its IUPAC name is 3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
PubChem CID57445292
Molecular FormulaC22H15F4N5O2
Molecular Weight457.39 g/mol
Exact Mass457.12
IUPAC Name3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESNC(=O)c1[nH]c2ncccc2c1-c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1
InChIInChI=1S/C22H15F4N5O2/c23-15-8-5-12(22(24,25)26)10-16(15)30-21(33)29-13-6-3-11(4-7-13)17-14-2-1-9-28-20(14)31-18(17)19(27)32/h1-10H,(H2,27,32)(H,28,31)(H2,29,30,33)
InChIKeyBDKXAKGVSWBPES-UHFFFAOYSA-N
XLogP5.13
TPSA112.90 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.39
LogP ≤ 55.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]urea
CID 141154356
3-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 57445340
3-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 57445325
1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 11690518
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-pyridin-2-ylurea
CID 141145746
(Z)-3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]prop-2-enamide
CID 78427114
3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]prop-2-enamide
CID 123142884
1-(2,5-difluorophenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 98000610
1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 166169667
3-(3,3-dihydroxypropylcarbamoylamino)-5-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-thiazole-4-carboxamide
CID 155238660
3-[4-[(3-fluoro-4-methylphenyl)carbamoylamino]phenyl]-1H-indole-2-carboxamide
CID 11545848
3-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 67198510

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (CID 57445292) is 3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is NC(=O)c1[nH]c2ncccc2c1-c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1.
What is the InChIKey of 3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The InChIKey is BDKXAKGVSWBPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F4N5O2/c23-15-8-5-12(22(24,25)26)10-16(15)30-21(33)29-13-6-3-11(4-7-13)17-14-2-1-9-28-20(14)31-18(17)19(27)32/h1-10H,(H2,27,32)(H,28,31)(H2,29,30,33).
What are the key properties of 3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide has a molecular weight of 457.39 g/mol, XLogP of 5.13, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 57445292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).