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

C25H19F4N7O2 — CID 146596293

IUPAC1-[5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]cyclopropane-1-carboxylic acid
SMILESCCNc1cc(F)cc2c1[nH]c1ncc(-c3cnc(C4(C(=O)O)CC4)nc3)c(-n3ccc(C(F)(F)F)n3)c12
InChIInChI=1S/C25H19F4N7O2/c1-2-30-16-8-13(26)7-14-18-20(36-6-3-17(35-36)25(27,28)29)15(11-31-21(18)34-19(14)16)12-9-32-22(33-10-12)24(4-5-24)23(37)38/h3,6-11,30H,2,4-5H2,1H3,(H,31,34)(H,37,38)
InChIKeyLQQWWQRQZFBNHG-UHFFFAOYSA-N
MW525.47 g/mol
LogP5.06
Rot. Bonds6

About 1-[5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]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]cyclopropane-1-carboxylic acid (PubChem CID 146596293) has the molecular formula C25H19F4N7O2 and a molecular weight of 525.47 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]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]cyclopropane-1-carboxylic acid
PubChem CID146596293
Molecular FormulaC25H19F4N7O2
Molecular Weight525.47 g/mol
Exact Mass525.15
IUPAC Name1-[5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]cyclopropane-1-carboxylic acid
SMILESCCNc1cc(F)cc2c1[nH]c1ncc(-c3cnc(C4(C(=O)O)CC4)nc3)c(-n3ccc(C(F)(F)F)n3)c12
InChIInChI=1S/C25H19F4N7O2/c1-2-30-16-8-13(26)7-14-18-20(36-6-3-17(35-36)25(27,28)29)15(11-31-21(18)34-19(14)16)12-9-32-22(33-10-12)24(4-5-24)23(37)38/h3,6-11,30H,2,4-5H2,1H3,(H,31,34)(H,37,38)
InChIKeyLQQWWQRQZFBNHG-UHFFFAOYSA-N
XLogP5.06
TPSA121.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.47
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]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]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]cyclopropane-1-carboxylic acid (CID 146596293) is 1-[5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]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]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]cyclopropane-1-carboxylic acid is CCNc1cc(F)cc2c1[nH]c1ncc(-c3cnc(C4(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]cyclopropane-1-carboxylic acid?
The InChIKey is LQQWWQRQZFBNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F4N7O2/c1-2-30-16-8-13(26)7-14-18-20(36-6-3-17(35-36)25(27,28)29)15(11-31-21(18)34-19(14)16)12-9-32-22(33-10-12)24(4-5-24)23(37)38/h3,6-11,30H,2,4-5H2,1H3,(H,31,34)(H,37,38).
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]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]cyclopropane-1-carboxylic acid has a molecular weight of 525.47 g/mol, XLogP of 5.06, 6 rotatable bonds, 3 hydrogen bond donors, and 7 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]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 146596293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).