5-[4-(3-aminopyrrolidin-1-yl)-6-fluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carbonitrile

C22H20FN7 — CID 146641609

IUPAC5-[4-(3-aminopyrrolidin-1-yl)-6-fluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carbonitrile
SMILESCNc1cc(F)cc2c1[nH]c1ncc(-c3cncc(C#N)c3)c(N3CCC(N)C3)c12
InChIInChI=1S/C22H20FN7/c1-26-18-6-14(23)5-16-19-21(30-3-2-15(25)11-30)17(10-28-22(19)29-20(16)18)13-4-12(7-24)8-27-9-13/h4-6,8-10,15,26H,2-3,11,25H2,1H3,(H,28,29)
InChIKeyDAZDEIOVDKGRAN-UHFFFAOYSA-N
MW401.45 g/mol
LogP3.37
Rot. Bonds3

About 5-[4-(3-aminopyrrolidin-1-yl)-6-fluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carbonitrile

5-[4-(3-aminopyrrolidin-1-yl)-6-fluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carbonitrile (PubChem CID 146641609) has the molecular formula C22H20FN7 and a molecular weight of 401.45 g/mol. Its IUPAC name is 5-[4-(3-aminopyrrolidin-1-yl)-6-fluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[4-(3-aminopyrrolidin-1-yl)-6-fluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carbonitrile
PubChem CID146641609
Molecular FormulaC22H20FN7
Molecular Weight401.45 g/mol
Exact Mass401.18
IUPAC Name5-[4-(3-aminopyrrolidin-1-yl)-6-fluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carbonitrile
SMILESCNc1cc(F)cc2c1[nH]c1ncc(-c3cncc(C#N)c3)c(N3CCC(N)C3)c12
InChIInChI=1S/C22H20FN7/c1-26-18-6-14(23)5-16-19-21(30-3-2-15(25)11-30)17(10-28-22(19)29-20(16)18)13-4-12(7-24)8-27-9-13/h4-6,8-10,15,26H,2-3,11,25H2,1H3,(H,28,29)
InChIKeyDAZDEIOVDKGRAN-UHFFFAOYSA-N
XLogP3.37
TPSA106.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-[4-[2-(aminomethyl)morpholin-4-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carbonitrile
CID 146641858
5-[4-[3-(aminomethyl)pyrazol-1-yl]-8-(ethylamino)-6-fluoro-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carbonitrile
CID 162655546
5-[8-(ethylamino)-6-fluoro-4-[4-(trifluoromethyl)imidazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carbonitrile
CID 162644721
4-(3-aminopyrrolidin-1-yl)-6-fluoro-N-methyl-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-amine
CID 121304788
5-[[4-[(3R)-3-aminopyrrolidin-1-yl]-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyridine-3-carbonitrile
CID 148664444
6-[4-[3-(cyclopropylamino)pyrrolidin-1-yl]-6-fluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 135346171
2-amino-N-[[4-(3-aminopyrrolidin-1-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]methyl]-1,3-oxazole-5-carboxamide
CID 121315500
4-[(3R)-4-amino-3-methylpiperidin-1-yl]-6-fluoro-N,2-dimethyl-9H-pyrimido[4,5-b]indol-8-amine
CID 142439457
4-(4-aminopiperidin-1-yl)-6-fluoro-8-N-methyl-2-N-pyridin-3-yl-9H-pyrimido[4,5-b]indole-2,8-diamine
CID 90066429
6-[6-fluoro-8-(methylamino)-4-(4-methylpiperazin-1-yl)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 135346240
4-(4-aminopiperidin-1-yl)-6-fluoro-8-N-methyl-2-N-pyrido[2,3-b]pyrazin-7-yl-9H-pyrimido[4,5-b]indole-2,8-diamine
CID 144589872
4-(4-aminopiperidin-1-yl)-6-fluoro-N-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]-9H-pyrimido[4,5-b]indol-8-amine
CID 144589992

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-aminopyrrolidin-1-yl)-6-fluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carbonitrile?
The IUPAC name of 5-[4-(3-aminopyrrolidin-1-yl)-6-fluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carbonitrile (CID 146641609) is 5-[4-(3-aminopyrrolidin-1-yl)-6-fluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[4-(3-aminopyrrolidin-1-yl)-6-fluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[4-(3-aminopyrrolidin-1-yl)-6-fluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carbonitrile is CNc1cc(F)cc2c1[nH]c1ncc(-c3cncc(C#N)c3)c(N3CCC(N)C3)c12.
What is the InChIKey of 5-[4-(3-aminopyrrolidin-1-yl)-6-fluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carbonitrile?
The InChIKey is DAZDEIOVDKGRAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN7/c1-26-18-6-14(23)5-16-19-21(30-3-2-15(25)11-30)17(10-28-22(19)29-20(16)18)13-4-12(7-24)8-27-9-13/h4-6,8-10,15,26H,2-3,11,25H2,1H3,(H,28,29).
What are the key properties of 5-[4-(3-aminopyrrolidin-1-yl)-6-fluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carbonitrile?
5-[4-(3-aminopyrrolidin-1-yl)-6-fluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carbonitrile has a molecular weight of 401.45 g/mol, XLogP of 3.37, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-aminopyrrolidin-1-yl)-6-fluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 146641609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).