[3-methoxy-4-[[4-(methylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone

C22H25F3N6O2 — CID 142436036

IUPAC[3-methoxy-4-[[4-(methylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCNc1cc(Nc2ccc(C(=O)N3CCN(C)CC3)cc2OC)nc2[nH]cc(C(F)(F)F)c12
InChIInChI=1S/C22H25F3N6O2/c1-26-16-11-18(29-20-19(16)14(12-27-20)22(23,24)25)28-15-5-4-13(10-17(15)33-3)21(32)31-8-6-30(2)7-9-31/h4-5,10-12H,6-9H2,1-3H3,(H3,26,27,28,29)
InChIKeyBEQTWVWISFQOGG-UHFFFAOYSA-N
MW462.48 g/mol
LogP3.76
Rot. Bonds5

About [3-methoxy-4-[[4-(methylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone

[3-methoxy-4-[[4-(methylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 142436036) has the molecular formula C22H25F3N6O2 and a molecular weight of 462.48 g/mol. Its IUPAC name is [3-methoxy-4-[[4-(methylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-methoxy-4-[[4-(methylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID142436036
Molecular FormulaC22H25F3N6O2
Molecular Weight462.48 g/mol
Exact Mass462.20
IUPAC Name[3-methoxy-4-[[4-(methylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCNc1cc(Nc2ccc(C(=O)N3CCN(C)CC3)cc2OC)nc2[nH]cc(C(F)(F)F)c12
InChIInChI=1S/C22H25F3N6O2/c1-26-16-11-18(29-20-19(16)14(12-27-20)22(23,24)25)28-15-5-4-13(10-17(15)33-3)21(32)31-8-6-30(2)7-9-31/h4-5,10-12H,6-9H2,1-3H3,(H3,26,27,28,29)
InChIKeyBEQTWVWISFQOGG-UHFFFAOYSA-N
XLogP3.76
TPSA85.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.48
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [3-methoxy-4-[[4-(methylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone with MolForge

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Related Compounds

Tak-960
CID 53357478
Ro3280
CID 25015677
NG-25
CID 53340664
C.I. Pigment Yellow 115
CID 25113171
Gne-7915
CID 58539171
2-((2-((1-(2-(Dimethylamino)acetyl)-5-methoxyindolin-6-yl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)-6-fluoro-N-methylbenzamide
CID 25182616
HG-10-102-01
CID 58539301
(4-((5-chloro-4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino)-3-methoxyphenyl)(morpholino)methanone
CID 112499966
2-Fluoro-6-{[2-({2-Methoxy-4-[4-(1-Methylethyl)piperazin-1-Yl]phenyl}amino)-7h-Pyrrolo[2,3-D]pyrimidin-4-Yl]amino}benzamide
CID 25113170
2-((2-((5-(2-(Dimethylamino)acetamido)-2-methoxy-4-methylphenyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)-6-fluorobenzamide
CID 25211574
2-[(2-{[1-(N,N-dimethylglycyl)-5-(methyloxy)-2,3-dihydro-1H-indol-6-yl]amino}-1H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-6-fluorobenzamide
CID 25211575
2-{[2-({5-[2-(dimethylamino)acetamido]-2-methoxyphenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-6-fluorobenzamide
CID 25211676

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-4-[[4-(methylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [3-methoxy-4-[[4-(methylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 142436036) is [3-methoxy-4-[[4-(methylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-methoxy-4-[[4-(methylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [3-methoxy-4-[[4-(methylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone is CNc1cc(Nc2ccc(C(=O)N3CCN(C)CC3)cc2OC)nc2[nH]cc(C(F)(F)F)c12.
What is the InChIKey of [3-methoxy-4-[[4-(methylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is BEQTWVWISFQOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N6O2/c1-26-16-11-18(29-20-19(16)14(12-27-20)22(23,24)25)28-15-5-4-13(10-17(15)33-3)21(32)31-8-6-30(2)7-9-31/h4-5,10-12H,6-9H2,1-3H3,(H3,26,27,28,29).
What are the key properties of [3-methoxy-4-[[4-(methylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
[3-methoxy-4-[[4-(methylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 462.48 g/mol, XLogP of 3.76, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-4-[[4-(methylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 142436036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).