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

C22H17FN8 — CID 162656788

IUPAC5-[4-(3-aminopyrazol-1-yl)-8-(ethylamino)-6-fluoro-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carbonitrile
SMILESCCNc1cc(F)cc2c1[nH]c1ncc(-c3cncc(C#N)c3)c(-n3ccc(N)n3)c12
InChIInChI=1S/C22H17FN8/c1-2-27-17-7-14(23)6-15-19-21(31-4-3-18(25)30-31)16(11-28-22(19)29-20(15)17)13-5-12(8-24)9-26-10-13/h3-7,9-11,27H,2H2,1H3,(H2,25,30)(H,28,29)
InChIKeyRCIDDFKWBCICEI-UHFFFAOYSA-N
MW412.43 g/mol
LogP3.99
Rot. Bonds4

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

5-[4-(3-aminopyrazol-1-yl)-8-(ethylamino)-6-fluoro-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carbonitrile (PubChem CID 162656788) has the molecular formula C22H17FN8 and a molecular weight of 412.43 g/mol. Its IUPAC name is 5-[4-(3-aminopyrazol-1-yl)-8-(ethylamino)-6-fluoro-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[4-(3-aminopyrazol-1-yl)-8-(ethylamino)-6-fluoro-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carbonitrile
PubChem CID162656788
Molecular FormulaC22H17FN8
Molecular Weight412.43 g/mol
Exact Mass412.16
IUPAC Name5-[4-(3-aminopyrazol-1-yl)-8-(ethylamino)-6-fluoro-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carbonitrile
SMILESCCNc1cc(F)cc2c1[nH]c1ncc(-c3cncc(C#N)c3)c(-n3ccc(N)n3)c12
InChIInChI=1S/C22H17FN8/c1-2-27-17-7-14(23)6-15-19-21(31-4-3-18(25)30-31)16(11-28-22(19)29-20(15)17)13-5-12(8-24)9-26-10-13/h3-7,9-11,27H,2H2,1H3,(H2,25,30)(H,28,29)
InChIKeyRCIDDFKWBCICEI-UHFFFAOYSA-N
XLogP3.99
TPSA121.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-aminopyrazol-1-yl)-8-(ethylamino)-6-fluoro-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carbonitrile?
The IUPAC name of 5-[4-(3-aminopyrazol-1-yl)-8-(ethylamino)-6-fluoro-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carbonitrile (CID 162656788) is 5-[4-(3-aminopyrazol-1-yl)-8-(ethylamino)-6-fluoro-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[4-(3-aminopyrazol-1-yl)-8-(ethylamino)-6-fluoro-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[4-(3-aminopyrazol-1-yl)-8-(ethylamino)-6-fluoro-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carbonitrile is CCNc1cc(F)cc2c1[nH]c1ncc(-c3cncc(C#N)c3)c(-n3ccc(N)n3)c12.
What is the InChIKey of 5-[4-(3-aminopyrazol-1-yl)-8-(ethylamino)-6-fluoro-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carbonitrile?
The InChIKey is RCIDDFKWBCICEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN8/c1-2-27-17-7-14(23)6-15-19-21(31-4-3-18(25)30-31)16(11-28-22(19)29-20(15)17)13-5-12(8-24)9-26-10-13/h3-7,9-11,27H,2H2,1H3,(H2,25,30)(H,28,29).
What are the key properties of 5-[4-(3-aminopyrazol-1-yl)-8-(ethylamino)-6-fluoro-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carbonitrile?
5-[4-(3-aminopyrazol-1-yl)-8-(ethylamino)-6-fluoro-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carbonitrile has a molecular weight of 412.43 g/mol, XLogP of 3.99, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-aminopyrazol-1-yl)-8-(ethylamino)-6-fluoro-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 162656788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).