4-(2-fluorophenyl)-7-methyl-6-pyrimidin-5-yloxy-9H-pyrido[3,4-b]indole-1-carboxamide

C23H16FN5O2 — CID 54766415

IUPAC4-(2-fluorophenyl)-7-methyl-6-pyrimidin-5-yloxy-9H-pyrido[3,4-b]indole-1-carboxamide
SMILESCc1cc2[nH]c3c(C(N)=O)ncc(-c4ccccc4F)c3c2cc1Oc1cncnc1
InChIInChI=1S/C23H16FN5O2/c1-12-6-18-15(7-19(12)31-13-8-26-11-27-9-13)20-16(14-4-2-3-5-17(14)24)10-28-22(23(25)30)21(20)29-18/h2-11,29H,1H3,(H2,25,30)
InChIKeyGWGGQEXBJVDAFO-UHFFFAOYSA-N
MW413.41 g/mol
LogP4.51
Rot. Bonds4

About 4-(2-fluorophenyl)-7-methyl-6-pyrimidin-5-yloxy-9H-pyrido[3,4-b]indole-1-carboxamide

4-(2-fluorophenyl)-7-methyl-6-pyrimidin-5-yloxy-9H-pyrido[3,4-b]indole-1-carboxamide (PubChem CID 54766415) has the molecular formula C23H16FN5O2 and a molecular weight of 413.41 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-7-methyl-6-pyrimidin-5-yloxy-9H-pyrido[3,4-b]indole-1-carboxamide.

Molecular Properties

Compound Name4-(2-fluorophenyl)-7-methyl-6-pyrimidin-5-yloxy-9H-pyrido[3,4-b]indole-1-carboxamide
PubChem CID54766415
Molecular FormulaC23H16FN5O2
Molecular Weight413.41 g/mol
Exact Mass413.13
IUPAC Name4-(2-fluorophenyl)-7-methyl-6-pyrimidin-5-yloxy-9H-pyrido[3,4-b]indole-1-carboxamide
SMILESCc1cc2[nH]c3c(C(N)=O)ncc(-c4ccccc4F)c3c2cc1Oc1cncnc1
InChIInChI=1S/C23H16FN5O2/c1-12-6-18-15(7-19(12)31-13-8-26-11-27-9-13)20-16(14-4-2-3-5-17(14)24)10-28-22(23(25)30)21(20)29-18/h2-11,29H,1H3,(H2,25,30)
InChIKeyGWGGQEXBJVDAFO-UHFFFAOYSA-N
XLogP4.51
TPSA106.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-7-methyl-6-pyrimidin-5-yloxy-9H-pyrido[3,4-b]indole-1-carboxamide?
The IUPAC name of 4-(2-fluorophenyl)-7-methyl-6-pyrimidin-5-yloxy-9H-pyrido[3,4-b]indole-1-carboxamide (CID 54766415) is 4-(2-fluorophenyl)-7-methyl-6-pyrimidin-5-yloxy-9H-pyrido[3,4-b]indole-1-carboxamide.
What is the SMILES notation for 4-(2-fluorophenyl)-7-methyl-6-pyrimidin-5-yloxy-9H-pyrido[3,4-b]indole-1-carboxamide?
The canonical SMILES for 4-(2-fluorophenyl)-7-methyl-6-pyrimidin-5-yloxy-9H-pyrido[3,4-b]indole-1-carboxamide is Cc1cc2[nH]c3c(C(N)=O)ncc(-c4ccccc4F)c3c2cc1Oc1cncnc1.
What is the InChIKey of 4-(2-fluorophenyl)-7-methyl-6-pyrimidin-5-yloxy-9H-pyrido[3,4-b]indole-1-carboxamide?
The InChIKey is GWGGQEXBJVDAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN5O2/c1-12-6-18-15(7-19(12)31-13-8-26-11-27-9-13)20-16(14-4-2-3-5-17(14)24)10-28-22(23(25)30)21(20)29-18/h2-11,29H,1H3,(H2,25,30).
What are the key properties of 4-(2-fluorophenyl)-7-methyl-6-pyrimidin-5-yloxy-9H-pyrido[3,4-b]indole-1-carboxamide?
4-(2-fluorophenyl)-7-methyl-6-pyrimidin-5-yloxy-9H-pyrido[3,4-b]indole-1-carboxamide has a molecular weight of 413.41 g/mol, XLogP of 4.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-7-methyl-6-pyrimidin-5-yloxy-9H-pyrido[3,4-b]indole-1-carboxamide is sourced from PubChem (CID 54766415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).