N-[3-[2-(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]-4-methylphenyl]-4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzamide

C33H36F3N5O2 — CID 90269706

IUPACN-[3-[2-(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]-4-methylphenyl]-4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzamide
SMILESCC(=O)c1cc2cc(CCc3cc(NC(=O)c4ccc(CN5CCC(N(C)C)C5)c(C(F)(F)F)c4)ccc3C)cnc2[nH]1
InChIInChI=1S/C33H36F3N5O2/c1-20-5-10-27(14-23(20)7-6-22-13-26-16-30(21(2)42)39-31(26)37-17-22)38-32(43)24-8-9-25(29(15-24)33(34,35)36)18-41-12-11-28(19-41)40(3)4/h5,8-10,13-17,28H,6-7,11-12,18-19H2,1-4H3,(H,37,39)(H,38,43)
InChIKeyYVTCIYUCPMHKIJ-UHFFFAOYSA-N
MW591.68 g/mol
LogP6.27
Rot. Bonds9

About N-[3-[2-(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]-4-methylphenyl]-4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzamide

N-[3-[2-(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]-4-methylphenyl]-4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzamide (PubChem CID 90269706) has the molecular formula C33H36F3N5O2 and a molecular weight of 591.68 g/mol. Its IUPAC name is N-[3-[2-(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]-4-methylphenyl]-4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[2-(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]-4-methylphenyl]-4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzamide
PubChem CID90269706
Molecular FormulaC33H36F3N5O2
Molecular Weight591.68 g/mol
Exact Mass591.28
IUPAC NameN-[3-[2-(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]-4-methylphenyl]-4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzamide
SMILESCC(=O)c1cc2cc(CCc3cc(NC(=O)c4ccc(CN5CCC(N(C)C)C5)c(C(F)(F)F)c4)ccc3C)cnc2[nH]1
InChIInChI=1S/C33H36F3N5O2/c1-20-5-10-27(14-23(20)7-6-22-13-26-16-30(21(2)42)39-31(26)37-17-22)38-32(43)24-8-9-25(29(15-24)33(34,35)36)18-41-12-11-28(19-41)40(3)4/h5,8-10,13-17,28H,6-7,11-12,18-19H2,1-4H3,(H,37,39)(H,38,43)
InChIKeyYVTCIYUCPMHKIJ-UHFFFAOYSA-N
XLogP6.27
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.68
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]-4-methylphenyl]-4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[2-(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]-4-methylphenyl]-4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzamide (CID 90269706) is N-[3-[2-(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]-4-methylphenyl]-4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[2-(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]-4-methylphenyl]-4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[2-(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]-4-methylphenyl]-4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzamide is CC(=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 N-[3-[2-(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]-4-methylphenyl]-4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzamide?
The InChIKey is YVTCIYUCPMHKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F3N5O2/c1-20-5-10-27(14-23(20)7-6-22-13-26-16-30(21(2)42)39-31(26)37-17-22)38-32(43)24-8-9-25(29(15-24)33(34,35)36)18-41-12-11-28(19-41)40(3)4/h5,8-10,13-17,28H,6-7,11-12,18-19H2,1-4H3,(H,37,39)(H,38,43).
What are the key properties of N-[3-[2-(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]-4-methylphenyl]-4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzamide?
N-[3-[2-(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]-4-methylphenyl]-4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 591.68 g/mol, XLogP of 6.27, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]-4-methylphenyl]-4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 90269706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).