5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidine-2-carboxamide

C22H16F4N8O — CID 146596295

IUPAC5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidine-2-carboxamide
SMILESCCNc1cc(F)cc2c1[nH]c1ncc(-c3cnc(C(N)=O)nc3)c(-n3ccc(C(F)(F)F)n3)c12
InChIInChI=1S/C22H16F4N8O/c1-2-28-14-6-11(23)5-12-16-18(34-4-3-15(33-34)22(24,25)26)13(9-31-20(16)32-17(12)14)10-7-29-21(19(27)35)30-8-10/h3-9,28H,2H2,1H3,(H2,27,35)(H,31,32)
InChIKeyNFGLSJIIKGODMX-UHFFFAOYSA-N
MW484.42 g/mol
LogP4.05
Rot. Bonds5

About 5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidine-2-carboxamide

5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidine-2-carboxamide (PubChem CID 146596295) has the molecular formula C22H16F4N8O and a molecular weight of 484.42 g/mol. Its IUPAC name is 5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidine-2-carboxamide
PubChem CID146596295
Molecular FormulaC22H16F4N8O
Molecular Weight484.42 g/mol
Exact Mass484.14
IUPAC Name5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidine-2-carboxamide
SMILESCCNc1cc(F)cc2c1[nH]c1ncc(-c3cnc(C(N)=O)nc3)c(-n3ccc(C(F)(F)F)n3)c12
InChIInChI=1S/C22H16F4N8O/c1-2-28-14-6-11(23)5-12-16-18(34-4-3-15(33-34)22(24,25)26)13(9-31-20(16)32-17(12)14)10-7-29-21(19(27)35)30-8-10/h3-9,28H,2H2,1H3,(H2,27,35)(H,31,32)
InChIKeyNFGLSJIIKGODMX-UHFFFAOYSA-N
XLogP4.05
TPSA127.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.42
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidine-2-carboxamide?
The IUPAC name of 5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidine-2-carboxamide (CID 146596295) is 5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidine-2-carboxamide.
What is the SMILES notation for 5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidine-2-carboxamide?
The canonical SMILES for 5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidine-2-carboxamide is CCNc1cc(F)cc2c1[nH]c1ncc(-c3cnc(C(N)=O)nc3)c(-n3ccc(C(F)(F)F)n3)c12.
What is the InChIKey of 5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidine-2-carboxamide?
The InChIKey is NFGLSJIIKGODMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4N8O/c1-2-28-14-6-11(23)5-12-16-18(34-4-3-15(33-34)22(24,25)26)13(9-31-20(16)32-17(12)14)10-7-29-21(19(27)35)30-8-10/h3-9,28H,2H2,1H3,(H2,27,35)(H,31,32).
What are the key properties of 5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidine-2-carboxamide?
5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidine-2-carboxamide has a molecular weight of 484.42 g/mol, XLogP of 4.05, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidine-2-carboxamide is sourced from PubChem (CID 146596295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).