tert-butyl 6-(2-chloro-4-pyridin-3-ylanilino)-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate

C27H25ClN6O2 — CID 66546905

IUPACtert-butyl 6-(2-chloro-4-pyridin-3-ylanilino)-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate
SMILESCn1cc(-c2cc3cnc(Nc4ccc(-c5cccnc5)cc4Cl)cc3n2C(=O)OC(C)(C)C)cn1
InChIInChI=1S/C27H25ClN6O2/c1-27(2,3)36-26(35)34-23(20-15-31-33(4)16-20)11-19-14-30-25(12-24(19)34)32-22-8-7-17(10-21(22)28)18-6-5-9-29-13-18/h5-16H,1-4H3,(H,30,32)
InChIKeyCCJHTJYOPQJKJL-UHFFFAOYSA-N
MW500.99 g/mol
LogP6.68
Rot. Bonds4

About tert-butyl 6-(2-chloro-4-pyridin-3-ylanilino)-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate

tert-butyl 6-(2-chloro-4-pyridin-3-ylanilino)-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate (PubChem CID 66546905) has the molecular formula C27H25ClN6O2 and a molecular weight of 500.99 g/mol. Its IUPAC name is tert-butyl 6-(2-chloro-4-pyridin-3-ylanilino)-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(2-chloro-4-pyridin-3-ylanilino)-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate
PubChem CID66546905
Molecular FormulaC27H25ClN6O2
Molecular Weight500.99 g/mol
Exact Mass500.17
IUPAC Nametert-butyl 6-(2-chloro-4-pyridin-3-ylanilino)-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate
SMILESCn1cc(-c2cc3cnc(Nc4ccc(-c5cccnc5)cc4Cl)cc3n2C(=O)OC(C)(C)C)cn1
InChIInChI=1S/C27H25ClN6O2/c1-27(2,3)36-26(35)34-23(20-15-31-33(4)16-20)11-19-14-30-25(12-24(19)34)32-22-8-7-17(10-21(22)28)18-6-5-9-29-13-18/h5-16H,1-4H3,(H,30,32)
InChIKeyCCJHTJYOPQJKJL-UHFFFAOYSA-N
XLogP6.68
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.99
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

Cct251455
CID 66547425
Tert-Butyl 6-((2-Chloro-4-(Dimethylcarbamoyl)phenyl)amino)-2-(1-Methyl-1h-Pyrazol-4-Yl)-1h-Pyrrolo[3,2-C]pyridine-1-Carboxylate
CID 68310278
8-(2-amino-3-chloro-5-(1-methyl-1H-indazol-5-yl)pyridin-4-yl)-2,8-diazaspiro[4.5]decan-1-one
CID 74222277
1-(2-chlorophenyl)-3-(3-(1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrazol-3-yl)phenyl)urea
CID 44587531
Tert-butyl 6-[2-chloro-4-[4-(dimethylamino)piperidine-1-carbonyl]anilino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate
CID 66547424
Tert-butyl 6-[2-chloro-4-(1-methylpyrazol-3-yl)anilino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate
CID 66547597
Tert-butyl 6-[2-chloro-4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)anilino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate
CID 66547759
Tert-butyl 6-[2-chloro-4-(dimethylsulfamoyl)anilino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate
CID 66548460
3-Chloro-N,N-dimethyl-4-(2-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-ylamino)benzamide
CID 68290838
[3-chloro-4-[[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]amino]phenyl]-(4-methoxypiperidin-1-yl)methanone
CID 68290875
Tert-butyl 6-[4-(azetidine-1-carbonyl)-2-chloroanilino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate
CID 68291016
[3-chloro-4-[[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]amino]phenyl]-[4-(dimethylamino)piperidin-1-yl]methanone
CID 68291184

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(2-chloro-4-pyridin-3-ylanilino)-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 6-(2-chloro-4-pyridin-3-ylanilino)-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate (CID 66546905) is tert-butyl 6-(2-chloro-4-pyridin-3-ylanilino)-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 6-(2-chloro-4-pyridin-3-ylanilino)-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 6-(2-chloro-4-pyridin-3-ylanilino)-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate is Cn1cc(-c2cc3cnc(Nc4ccc(-c5cccnc5)cc4Cl)cc3n2C(=O)OC(C)(C)C)cn1.
What is the InChIKey of tert-butyl 6-(2-chloro-4-pyridin-3-ylanilino)-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate?
The InChIKey is CCJHTJYOPQJKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN6O2/c1-27(2,3)36-26(35)34-23(20-15-31-33(4)16-20)11-19-14-30-25(12-24(19)34)32-22-8-7-17(10-21(22)28)18-6-5-9-29-13-18/h5-16H,1-4H3,(H,30,32).
What are the key properties of tert-butyl 6-(2-chloro-4-pyridin-3-ylanilino)-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate?
tert-butyl 6-(2-chloro-4-pyridin-3-ylanilino)-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate has a molecular weight of 500.99 g/mol, XLogP of 6.68, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(2-chloro-4-pyridin-3-ylanilino)-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate is sourced from PubChem (CID 66546905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).