6-[4-(4,4-difluoropiperidine-1-carbonyl)-2-methoxyanilino]-4-(methylamino)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile

C22H22F2N6O2 — CID 142436034

IUPAC6-[4-(4,4-difluoropiperidine-1-carbonyl)-2-methoxyanilino]-4-(methylamino)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESCNc1cc(Nc2ccc(C(=O)N3CCC(F)(F)CC3)cc2OC)nc2[nH]cc(C#N)c12
InChIInChI=1S/C22H22F2N6O2/c1-26-16-10-18(29-20-19(16)14(11-25)12-27-20)28-15-4-3-13(9-17(15)32-2)21(31)30-7-5-22(23,24)6-8-30/h3-4,9-10,12H,5-8H2,1-2H3,(H3,26,27,28,29)
InChIKeyQTOQVLYJXHEECF-UHFFFAOYSA-N
MW440.45 g/mol
LogP4.10
Rot. Bonds5

About 6-[4-(4,4-difluoropiperidine-1-carbonyl)-2-methoxyanilino]-4-(methylamino)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile

6-[4-(4,4-difluoropiperidine-1-carbonyl)-2-methoxyanilino]-4-(methylamino)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile (PubChem CID 142436034) has the molecular formula C22H22F2N6O2 and a molecular weight of 440.45 g/mol. Its IUPAC name is 6-[4-(4,4-difluoropiperidine-1-carbonyl)-2-methoxyanilino]-4-(methylamino)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-(4,4-difluoropiperidine-1-carbonyl)-2-methoxyanilino]-4-(methylamino)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
PubChem CID142436034
Molecular FormulaC22H22F2N6O2
Molecular Weight440.45 g/mol
Exact Mass440.18
IUPAC Name6-[4-(4,4-difluoropiperidine-1-carbonyl)-2-methoxyanilino]-4-(methylamino)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESCNc1cc(Nc2ccc(C(=O)N3CCC(F)(F)CC3)cc2OC)nc2[nH]cc(C#N)c12
InChIInChI=1S/C22H22F2N6O2/c1-26-16-10-18(29-20-19(16)14(11-25)12-27-20)28-15-4-3-13(9-17(15)32-2)21(31)30-7-5-22(23,24)6-8-30/h3-4,9-10,12H,5-8H2,1-2H3,(H3,26,27,28,29)
InChIKeyQTOQVLYJXHEECF-UHFFFAOYSA-N
XLogP4.10
TPSA106.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

6-[2-methoxy-4-[(2S)-2-methylmorpholine-4-carbonyl]anilino]-4-(methylamino)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
CID 142435998
2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 142416396
2-[4-(4,4-difluoropyridine-1-carbonyl)-2-methoxyanilino]-4-[(1-methylcyclopropyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 151620004
[3-methoxy-4-[[3-(trifluoromethyl)-4-[3-(trifluoromethyl)anilino]-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 142436032
[5-methoxy-6-[[4-(methylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 146290539
6-[(1,5-dimethylpyrazol-4-yl)amino]-4-(methylamino)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
CID 142436043
2-[4-[(3S,4S)-3,4-difluoropyrrolidine-1-carbonyl]-2-methoxyanilino]-4-(methylamino)pyrimidine-5-carbonitrile
CID 54754711
4-(cyclobutylamino)-6-[[8-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
CID 154648530
2-[[4-(4,4-difluoropiperidine-1-carbonyl)-2-methoxyphenyl]methyl]-4-(ethylamino)-7H-cyclopenta[b]pyridine-5-carbonitrile
CID 161347675
4-(cyclohexylamino)-6-[[8-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
CID 166992668
4-(2-methoxyethylamino)-6-[2-methoxy-4-[1-(oxetan-3-yl)-4-oxo-1,4λ5-azaphosphinan-4-yl]anilino]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
CID 162354487
2-bromo-4-(4,4-difluoropiperidine-1-carbonyl)benzonitrile
CID 170172579

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4,4-difluoropiperidine-1-carbonyl)-2-methoxyanilino]-4-(methylamino)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-(4,4-difluoropiperidine-1-carbonyl)-2-methoxyanilino]-4-(methylamino)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile (CID 142436034) is 6-[4-(4,4-difluoropiperidine-1-carbonyl)-2-methoxyanilino]-4-(methylamino)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-(4,4-difluoropiperidine-1-carbonyl)-2-methoxyanilino]-4-(methylamino)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-(4,4-difluoropiperidine-1-carbonyl)-2-methoxyanilino]-4-(methylamino)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile is CNc1cc(Nc2ccc(C(=O)N3CCC(F)(F)CC3)cc2OC)nc2[nH]cc(C#N)c12.
What is the InChIKey of 6-[4-(4,4-difluoropiperidine-1-carbonyl)-2-methoxyanilino]-4-(methylamino)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile?
The InChIKey is QTOQVLYJXHEECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N6O2/c1-26-16-10-18(29-20-19(16)14(11-25)12-27-20)28-15-4-3-13(9-17(15)32-2)21(31)30-7-5-22(23,24)6-8-30/h3-4,9-10,12H,5-8H2,1-2H3,(H3,26,27,28,29).
What are the key properties of 6-[4-(4,4-difluoropiperidine-1-carbonyl)-2-methoxyanilino]-4-(methylamino)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile?
6-[4-(4,4-difluoropiperidine-1-carbonyl)-2-methoxyanilino]-4-(methylamino)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile has a molecular weight of 440.45 g/mol, XLogP of 4.10, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4,4-difluoropiperidine-1-carbonyl)-2-methoxyanilino]-4-(methylamino)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 142436034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).