1-[[[5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]amino]methyl]cyclopropane-1-carboxylic acid

C26H22F4N8O2 — CID 146646651

IUPAC1-[[[5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]amino]methyl]cyclopropane-1-carboxylic acid
SMILESCCNc1cc(F)cc2c1[nH]c1ncc(-c3cnc(NCC4(C(=O)O)CC4)nc3)c(-n3ccc(C(F)(F)F)n3)c12
InChIInChI=1S/C26H22F4N8O2/c1-2-31-17-8-14(27)7-15-19-21(38-6-3-18(37-38)26(28,29)30)16(11-32-22(19)36-20(15)17)13-9-33-24(34-10-13)35-12-25(4-5-25)23(39)40/h3,6-11,31H,2,4-5,12H2,1H3,(H,32,36)(H,39,40)(H,33,34,35)
InChIKeyHKJUNLXTMGTBNT-UHFFFAOYSA-N
MW554.51 g/mol
LogP5.23
Rot. Bonds8

About 1-[[[5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]amino]methyl]cyclopropane-1-carboxylic acid

1-[[[5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]amino]methyl]cyclopropane-1-carboxylic acid (PubChem CID 146646651) has the molecular formula C26H22F4N8O2 and a molecular weight of 554.51 g/mol. Its IUPAC name is 1-[[[5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]amino]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[[5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]amino]methyl]cyclopropane-1-carboxylic acid
PubChem CID146646651
Molecular FormulaC26H22F4N8O2
Molecular Weight554.51 g/mol
Exact Mass554.18
IUPAC Name1-[[[5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]amino]methyl]cyclopropane-1-carboxylic acid
SMILESCCNc1cc(F)cc2c1[nH]c1ncc(-c3cnc(NCC4(C(=O)O)CC4)nc3)c(-n3ccc(C(F)(F)F)n3)c12
InChIInChI=1S/C26H22F4N8O2/c1-2-31-17-8-14(27)7-15-19-21(38-6-3-18(37-38)26(28,29)30)16(11-32-22(19)36-20(15)17)13-9-33-24(34-10-13)35-12-25(4-5-25)23(39)40/h3,6-11,31H,2,4-5,12H2,1H3,(H,32,36)(H,39,40)(H,33,34,35)
InChIKeyHKJUNLXTMGTBNT-UHFFFAOYSA-N
XLogP5.23
TPSA133.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.51
LogP ≤ 55.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 1-[[[5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]amino]methyl]cyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[[5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]amino]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[[5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]amino]methyl]cyclopropane-1-carboxylic acid (CID 146646651) is 1-[[[5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]amino]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[[5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]amino]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[[5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]amino]methyl]cyclopropane-1-carboxylic acid is CCNc1cc(F)cc2c1[nH]c1ncc(-c3cnc(NCC4(C(=O)O)CC4)nc3)c(-n3ccc(C(F)(F)F)n3)c12.
What is the InChIKey of 1-[[[5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]amino]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is HKJUNLXTMGTBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F4N8O2/c1-2-31-17-8-14(27)7-15-19-21(38-6-3-18(37-38)26(28,29)30)16(11-32-22(19)36-20(15)17)13-9-33-24(34-10-13)35-12-25(4-5-25)23(39)40/h3,6-11,31H,2,4-5,12H2,1H3,(H,32,36)(H,39,40)(H,33,34,35).
What are the key properties of 1-[[[5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]amino]methyl]cyclopropane-1-carboxylic acid?
1-[[[5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]amino]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 554.51 g/mol, XLogP of 5.23, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]amino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 146646651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).