methyl 3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

C23H24F3N5O3 — CID 150774827

IUPACmethyl 3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1[nH]c2ncccc2c1NC(=O)c1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C23H24F3N5O3/c1-30-8-10-31(11-9-30)13-15-6-5-14(12-17(15)23(24,25)26)21(32)29-18-16-4-3-7-27-20(16)28-19(18)22(33)34-2/h3-7,12H,8-11,13H2,1-2H3,(H,27,28)(H,29,32)
InChIKeyKAQKGKOTAXCAEU-UHFFFAOYSA-N
MW475.47 g/mol
LogP3.37
Rot. Bonds5

About methyl 3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 150774827) has the molecular formula C23H24F3N5O3 and a molecular weight of 475.47 g/mol. Its IUPAC name is methyl 3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID150774827
Molecular FormulaC23H24F3N5O3
Molecular Weight475.47 g/mol
Exact Mass475.18
IUPAC Namemethyl 3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1[nH]c2ncccc2c1NC(=O)c1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C23H24F3N5O3/c1-30-8-10-31(11-9-30)13-15-6-5-14(12-17(15)23(24,25)26)21(32)29-18-16-4-3-7-27-20(16)28-19(18)22(33)34-2/h3-7,12H,8-11,13H2,1-2H3,(H,27,28)(H,29,32)
InChIKeyKAQKGKOTAXCAEU-UHFFFAOYSA-N
XLogP3.37
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.47
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-[2-[3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]ethylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 90269698
methyl 5-[[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 90269601
N-(4-bromo-1,3-thiazol-2-yl)-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 154275928
methyl 5-[[2-chloro-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 76901183
4-[(4-methylpiperazin-1-yl)methyl]-N-[3-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide
CID 146555666
N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-(2H-pyrazolo[3,4-b]pyridin-3-yl)ethynyl]pyridine-3-carboxamide
CID 146475971
4-[(4-methylpiperazin-1-yl)methyl]-N-[5-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-2-pyridinyl]-3-(trifluoromethyl)benzamide
CID 69231860
N-[3-(aminomethyl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 141408826
4-[(4-methylpiperazin-1-yl)methyl]-N-[3-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide
CID 146556316
5-iodo-6-(methoxymethyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 141343028
N-[3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 90655293
4-[(4-methylpiperazin-1-yl)methyl]-N-[3-(2-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide
CID 146556041

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (CID 150774827) is methyl 3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1[nH]c2ncccc2c1NC(=O)c1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1.
What is the InChIKey of methyl 3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is KAQKGKOTAXCAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O3/c1-30-8-10-31(11-9-30)13-15-6-5-14(12-17(15)23(24,25)26)21(32)29-18-16-4-3-7-27-20(16)28-19(18)22(33)34-2/h3-7,12H,8-11,13H2,1-2H3,(H,27,28)(H,29,32).
What are the key properties of methyl 3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 475.47 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 150774827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).