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

C31H32F4N6O2 — CID 90269495

IUPACN-[3-[[(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]methyl]-4-fluorophenyl]-4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzamide
SMILESCC(=O)c1cc2cc(NCc3cc(NC(=O)c4ccc(CN5CC[C@H](N(C)C)C5)c(C(F)(F)F)c4)ccc3F)cnc2[nH]1
InChIInChI=1S/C31H32F4N6O2/c1-18(42)28-13-21-10-24(15-37-29(21)39-28)36-14-22-11-23(6-7-27(22)32)38-30(43)19-4-5-20(26(12-19)31(33,34)35)16-41-9-8-25(17-41)40(2)3/h4-7,10-13,15,25,36H,8-9,14,16-17H2,1-3H3,(H,37,39)(H,38,43)/t25-/m0/s1
InChIKeyFQPLWSDQLJVLAC-VWLOTQADSA-N
MW596.63 g/mol
LogP5.92
Rot. Bonds9

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

N-[3-[[(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]methyl]-4-fluorophenyl]-4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzamide (PubChem CID 90269495) has the molecular formula C31H32F4N6O2 and a molecular weight of 596.63 g/mol. Its IUPAC name is N-[3-[[(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]methyl]-4-fluorophenyl]-4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[[(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]methyl]-4-fluorophenyl]-4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzamide
PubChem CID90269495
Molecular FormulaC31H32F4N6O2
Molecular Weight596.63 g/mol
Exact Mass596.25
IUPAC NameN-[3-[[(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]methyl]-4-fluorophenyl]-4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzamide
SMILESCC(=O)c1cc2cc(NCc3cc(NC(=O)c4ccc(CN5CC[C@H](N(C)C)C5)c(C(F)(F)F)c4)ccc3F)cnc2[nH]1
InChIInChI=1S/C31H32F4N6O2/c1-18(42)28-13-21-10-24(15-37-29(21)39-28)36-14-22-11-23(6-7-27(22)32)38-30(43)19-4-5-20(26(12-19)31(33,34)35)16-41-9-8-25(17-41)40(2)3/h4-7,10-13,15,25,36H,8-9,14,16-17H2,1-3H3,(H,37,39)(H,38,43)/t25-/m0/s1
InChIKeyFQPLWSDQLJVLAC-VWLOTQADSA-N
XLogP5.92
TPSA93.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.63
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[3-[[(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]methyl]-4-fluorophenyl]-4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]methyl]-4-fluorophenyl]-4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[[(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]methyl]-4-fluorophenyl]-4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzamide (CID 90269495) is N-[3-[[(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]methyl]-4-fluorophenyl]-4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[[(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]methyl]-4-fluorophenyl]-4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[[(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]methyl]-4-fluorophenyl]-4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzamide is CC(=O)c1cc2cc(NCc3cc(NC(=O)c4ccc(CN5CC[C@H](N(C)C)C5)c(C(F)(F)F)c4)ccc3F)cnc2[nH]1.
What is the InChIKey of N-[3-[[(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]methyl]-4-fluorophenyl]-4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzamide?
The InChIKey is FQPLWSDQLJVLAC-VWLOTQADSA-N. The full InChI is InChI=1S/C31H32F4N6O2/c1-18(42)28-13-21-10-24(15-37-29(21)39-28)36-14-22-11-23(6-7-27(22)32)38-30(43)19-4-5-20(26(12-19)31(33,34)35)16-41-9-8-25(17-41)40(2)3/h4-7,10-13,15,25,36H,8-9,14,16-17H2,1-3H3,(H,37,39)(H,38,43)/t25-/m0/s1.
What are the key properties of N-[3-[[(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]methyl]-4-fluorophenyl]-4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzamide?
N-[3-[[(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]methyl]-4-fluorophenyl]-4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 596.63 g/mol, XLogP of 5.92, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]methyl]-4-fluorophenyl]-4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 90269495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).