ethyl 1-methyl-5-[[2-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]carbamoyl]pyrazole-3-carboxylate

C22H18F3N5O3 — CID 151529405

IUPACethyl 1-methyl-5-[[2-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]carbamoyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C(=O)Nc2ccc3cc(-c4ccccc4C(F)(F)F)[nH]c3n2)n(C)n1
InChIInChI=1S/C22H18F3N5O3/c1-3-33-21(32)16-11-17(30(2)29-16)20(31)28-18-9-8-12-10-15(26-19(12)27-18)13-6-4-5-7-14(13)22(23,24)25/h4-11H,3H2,1-2H3,(H2,26,27,28,31)
InChIKeyPWDRYVILNQGKMT-UHFFFAOYSA-N
MW457.41 g/mol
LogP4.41
Rot. Bonds5

About ethyl 1-methyl-5-[[2-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]carbamoyl]pyrazole-3-carboxylate

ethyl 1-methyl-5-[[2-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]carbamoyl]pyrazole-3-carboxylate (PubChem CID 151529405) has the molecular formula C22H18F3N5O3 and a molecular weight of 457.41 g/mol. Its IUPAC name is ethyl 1-methyl-5-[[2-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]carbamoyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-5-[[2-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]carbamoyl]pyrazole-3-carboxylate
PubChem CID151529405
Molecular FormulaC22H18F3N5O3
Molecular Weight457.41 g/mol
Exact Mass457.14
IUPAC Nameethyl 1-methyl-5-[[2-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]carbamoyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C(=O)Nc2ccc3cc(-c4ccccc4C(F)(F)F)[nH]c3n2)n(C)n1
InChIInChI=1S/C22H18F3N5O3/c1-3-33-21(32)16-11-17(30(2)29-16)20(31)28-18-9-8-12-10-15(26-19(12)27-18)13-6-4-5-7-14(13)22(23,24)25/h4-11H,3H2,1-2H3,(H2,26,27,28,31)
InChIKeyPWDRYVILNQGKMT-UHFFFAOYSA-N
XLogP4.41
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.41
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(methoxymethyl)-1-methyl-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrazole-5-carboxamide
CID 165415010
ethyl 4-[1-ethyl-3-[3-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 57394913
ethyl 4-[3-(3-aminophenyl)-1-ethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 57548008
ethyl 4-[1-ethyl-3-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 24739541
5-(3,4-Difluoro-benzylcarbamoyl)-pyrazolo[1,5-a]pyrimidine-7-carboxylic acid methyl ester
CID 58916650
Methyl 5-[(3,5-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate
CID 59460769
methyl 7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 59461349
Methyl 7-[(3,4-difluorophenyl)methylcarbamoyl]-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 59462769
[6-(methoxymethyl)-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]piperazin-1-yl]methanone
CID 69675647
methyl 5-[[2-methyl-5-[[3-(1H-pyrazol-5-ylamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 90269570
2-[1-[(2,3-difluorophenyl)methyl]-5-fluoro-6-methylpyrazolo[3,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-4-carboxylic acid
CID 118902705
ethyl 6-[[[(E)-3-(dimethylamino)prop-2-enoyl]amino]methyl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxylate
CID 134314406

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-5-[[2-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]carbamoyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-methyl-5-[[2-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]carbamoyl]pyrazole-3-carboxylate (CID 151529405) is ethyl 1-methyl-5-[[2-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]carbamoyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-methyl-5-[[2-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]carbamoyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-methyl-5-[[2-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]carbamoyl]pyrazole-3-carboxylate is CCOC(=O)c1cc(C(=O)Nc2ccc3cc(-c4ccccc4C(F)(F)F)[nH]c3n2)n(C)n1.
What is the InChIKey of ethyl 1-methyl-5-[[2-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]carbamoyl]pyrazole-3-carboxylate?
The InChIKey is PWDRYVILNQGKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O3/c1-3-33-21(32)16-11-17(30(2)29-16)20(31)28-18-9-8-12-10-15(26-19(12)27-18)13-6-4-5-7-14(13)22(23,24)25/h4-11H,3H2,1-2H3,(H2,26,27,28,31).
What are the key properties of ethyl 1-methyl-5-[[2-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]carbamoyl]pyrazole-3-carboxylate?
ethyl 1-methyl-5-[[2-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]carbamoyl]pyrazole-3-carboxylate has a molecular weight of 457.41 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-5-[[2-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]carbamoyl]pyrazole-3-carboxylate is sourced from PubChem (CID 151529405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).