methyl 2-[3-[6-fluoro-7-(hydroxymethyl)-1H-indol-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]pyrimidine-5-carboxylate

C21H19FN6O3 — CID 147313249

IUPACmethyl 2-[3-[6-fluoro-7-(hydroxymethyl)-1H-indol-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(N2CCc3[nH]nc(-c4cc(F)c(CO)c5[nH]ccc45)c3C2)nc1
InChIInChI=1S/C21H19FN6O3/c1-31-20(30)11-7-24-21(25-8-11)28-5-3-17-14(9-28)19(27-26-17)13-6-16(22)15(10-29)18-12(13)2-4-23-18/h2,4,6-8,23,29H,3,5,9-10H2,1H3,(H,26,27)
InChIKeyCYJMZSCIWDYVQS-UHFFFAOYSA-N
MW422.42 g/mol
LogP2.33
Rot. Bonds4

About methyl 2-[3-[6-fluoro-7-(hydroxymethyl)-1H-indol-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]pyrimidine-5-carboxylate

methyl 2-[3-[6-fluoro-7-(hydroxymethyl)-1H-indol-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]pyrimidine-5-carboxylate (PubChem CID 147313249) has the molecular formula C21H19FN6O3 and a molecular weight of 422.42 g/mol. Its IUPAC name is methyl 2-[3-[6-fluoro-7-(hydroxymethyl)-1H-indol-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-[6-fluoro-7-(hydroxymethyl)-1H-indol-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]pyrimidine-5-carboxylate
PubChem CID147313249
Molecular FormulaC21H19FN6O3
Molecular Weight422.42 g/mol
Exact Mass422.15
IUPAC Namemethyl 2-[3-[6-fluoro-7-(hydroxymethyl)-1H-indol-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(N2CCc3[nH]nc(-c4cc(F)c(CO)c5[nH]ccc45)c3C2)nc1
InChIInChI=1S/C21H19FN6O3/c1-31-20(30)11-7-24-21(25-8-11)28-5-3-17-14(9-28)19(27-26-17)13-6-16(22)15(10-29)18-12(13)2-4-23-18/h2,4,6-8,23,29H,3,5,9-10H2,1H3,(H,26,27)
InChIKeyCYJMZSCIWDYVQS-UHFFFAOYSA-N
XLogP2.33
TPSA120.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.42
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[6-fluoro-7-(hydroxymethyl)-1H-indol-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]pyrimidine-5-carboxylate?
The IUPAC name of methyl 2-[3-[6-fluoro-7-(hydroxymethyl)-1H-indol-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]pyrimidine-5-carboxylate (CID 147313249) is methyl 2-[3-[6-fluoro-7-(hydroxymethyl)-1H-indol-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-[3-[6-fluoro-7-(hydroxymethyl)-1H-indol-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-[3-[6-fluoro-7-(hydroxymethyl)-1H-indol-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]pyrimidine-5-carboxylate is COC(=O)c1cnc(N2CCc3[nH]nc(-c4cc(F)c(CO)c5[nH]ccc45)c3C2)nc1.
What is the InChIKey of methyl 2-[3-[6-fluoro-7-(hydroxymethyl)-1H-indol-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]pyrimidine-5-carboxylate?
The InChIKey is CYJMZSCIWDYVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6O3/c1-31-20(30)11-7-24-21(25-8-11)28-5-3-17-14(9-28)19(27-26-17)13-6-16(22)15(10-29)18-12(13)2-4-23-18/h2,4,6-8,23,29H,3,5,9-10H2,1H3,(H,26,27).
What are the key properties of methyl 2-[3-[6-fluoro-7-(hydroxymethyl)-1H-indol-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]pyrimidine-5-carboxylate?
methyl 2-[3-[6-fluoro-7-(hydroxymethyl)-1H-indol-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]pyrimidine-5-carboxylate has a molecular weight of 422.42 g/mol, XLogP of 2.33, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[6-fluoro-7-(hydroxymethyl)-1H-indol-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]pyrimidine-5-carboxylate is sourced from PubChem (CID 147313249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).