methyl 5-[2-[5-[[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

C33H36F3N5O3 — CID 58564713

IUPACmethyl 5-[2-[5-[[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2cc(CCc3cc(NC(=O)c4ccc(CN5CCC(N(C)C)C5)c(C(F)(F)F)c4)ccc3C)cnc2[nH]1
InChIInChI=1S/C33H36F3N5O3/c1-20-5-10-26(14-22(20)7-6-21-13-25-16-29(32(43)44-4)39-30(25)37-17-21)38-31(42)23-8-9-24(28(15-23)33(34,35)36)18-41-12-11-27(19-41)40(2)3/h5,8-10,13-17,27H,6-7,11-12,18-19H2,1-4H3,(H,37,39)(H,38,42)
InChIKeyIZPYTCMIIAEYJH-UHFFFAOYSA-N
MW607.68 g/mol
LogP5.85
Rot. Bonds9

About methyl 5-[2-[5-[[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 5-[2-[5-[[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 58564713) has the molecular formula C33H36F3N5O3 and a molecular weight of 607.68 g/mol. Its IUPAC name is methyl 5-[2-[5-[[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-[5-[[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID58564713
Molecular FormulaC33H36F3N5O3
Molecular Weight607.68 g/mol
Exact Mass607.28
IUPAC Namemethyl 5-[2-[5-[[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2cc(CCc3cc(NC(=O)c4ccc(CN5CCC(N(C)C)C5)c(C(F)(F)F)c4)ccc3C)cnc2[nH]1
InChIInChI=1S/C33H36F3N5O3/c1-20-5-10-26(14-22(20)7-6-21-13-25-16-29(32(43)44-4)39-30(25)37-17-21)38-31(42)23-8-9-24(28(15-23)33(34,35)36)18-41-12-11-27(19-41)40(2)3/h5,8-10,13-17,27H,6-7,11-12,18-19H2,1-4H3,(H,37,39)(H,38,42)
InChIKeyIZPYTCMIIAEYJH-UHFFFAOYSA-N
XLogP5.85
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.68
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 5-[2-[5-[[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[5-[[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[2-[5-[[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (CID 58564713) is methyl 5-[2-[5-[[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[2-[5-[[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[2-[5-[[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1cc2cc(CCc3cc(NC(=O)c4ccc(CN5CCC(N(C)C)C5)c(C(F)(F)F)c4)ccc3C)cnc2[nH]1.
What is the InChIKey of methyl 5-[2-[5-[[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is IZPYTCMIIAEYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F3N5O3/c1-20-5-10-26(14-22(20)7-6-21-13-25-16-29(32(43)44-4)39-30(25)37-17-21)38-31(42)23-8-9-24(28(15-23)33(34,35)36)18-41-12-11-27(19-41)40(2)3/h5,8-10,13-17,27H,6-7,11-12,18-19H2,1-4H3,(H,37,39)(H,38,42).
What are the key properties of methyl 5-[2-[5-[[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 5-[2-[5-[[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 607.68 g/mol, XLogP of 5.85, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-[5-[[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 58564713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).