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

C23H16F3N7 — CID 146597403

IUPAC5-[4-[3-(difluoromethyl)pyrazol-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(C(F)F)n3)c12
InChIInChI=1S/C23H16F3N7/c1-2-29-18-7-14(24)6-15-19-21(33-4-3-17(32-33)22(25)26)16(11-30-23(19)31-20(15)18)13-5-12(8-27)9-28-10-13/h3-7,9-11,22,29H,2H2,1H3,(H,30,31)
InChIKeyJTVQWUPSEKJWNB-UHFFFAOYSA-N
MW447.42 g/mol
LogP5.34
Rot. Bonds5

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

5-[4-[3-(difluoromethyl)pyrazol-1-yl]-8-(ethylamino)-6-fluoro-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carbonitrile (PubChem CID 146597403) has the molecular formula C23H16F3N7 and a molecular weight of 447.42 g/mol. Its IUPAC name is 5-[4-[3-(difluoromethyl)pyrazol-1-yl]-8-(ethylamino)-6-fluoro-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[4-[3-(difluoromethyl)pyrazol-1-yl]-8-(ethylamino)-6-fluoro-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carbonitrile
PubChem CID146597403
Molecular FormulaC23H16F3N7
Molecular Weight447.42 g/mol
Exact Mass447.14
IUPAC Name5-[4-[3-(difluoromethyl)pyrazol-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(C(F)F)n3)c12
InChIInChI=1S/C23H16F3N7/c1-2-29-18-7-14(24)6-15-19-21(33-4-3-17(32-33)22(25)26)16(11-30-23(19)31-20(15)18)13-5-12(8-27)9-28-10-13/h3-7,9-11,22,29H,2H2,1H3,(H,30,31)
InChIKeyJTVQWUPSEKJWNB-UHFFFAOYSA-N
XLogP5.34
TPSA95.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.42
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-(difluoromethyl)pyrazol-1-yl]-8-(ethylamino)-6-fluoro-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carbonitrile?
The IUPAC name of 5-[4-[3-(difluoromethyl)pyrazol-1-yl]-8-(ethylamino)-6-fluoro-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carbonitrile (CID 146597403) is 5-[4-[3-(difluoromethyl)pyrazol-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-(difluoromethyl)pyrazol-1-yl]-8-(ethylamino)-6-fluoro-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[4-[3-(difluoromethyl)pyrazol-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(C(F)F)n3)c12.
What is the InChIKey of 5-[4-[3-(difluoromethyl)pyrazol-1-yl]-8-(ethylamino)-6-fluoro-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carbonitrile?
The InChIKey is JTVQWUPSEKJWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N7/c1-2-29-18-7-14(24)6-15-19-21(33-4-3-17(32-33)22(25)26)16(11-30-23(19)31-20(15)18)13-5-12(8-27)9-28-10-13/h3-7,9-11,22,29H,2H2,1H3,(H,30,31).
What are the key properties of 5-[4-[3-(difluoromethyl)pyrazol-1-yl]-8-(ethylamino)-6-fluoro-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carbonitrile?
5-[4-[3-(difluoromethyl)pyrazol-1-yl]-8-(ethylamino)-6-fluoro-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carbonitrile has a molecular weight of 447.42 g/mol, XLogP of 5.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-(difluoromethyl)pyrazol-1-yl]-8-(ethylamino)-6-fluoro-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 146597403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).