2-[3-[(5-cyclopropylpyrimidin-2-yl)-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid

C22H23FN4O2 — CID 67404597

IUPAC2-[3-[(5-cyclopropylpyrimidin-2-yl)-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
SMILESCN(c1ncc(C2CC2)cn1)C1CCc2c(c3cc(F)ccc3n2CC(=O)O)C1
InChIInChI=1S/C22H23FN4O2/c1-26(22-24-10-14(11-25-22)13-2-3-13)16-5-7-20-18(9-16)17-8-15(23)4-6-19(17)27(20)12-21(28)29/h4,6,8,10-11,13,16H,2-3,5,7,9,12H2,1H3,(H,28,29)
InChIKeyHAZWLGHUHIKWIB-UHFFFAOYSA-N
MW394.45 g/mol
LogP3.53
Rot. Bonds5

About 2-[3-[(5-cyclopropylpyrimidin-2-yl)-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid

2-[3-[(5-cyclopropylpyrimidin-2-yl)-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (PubChem CID 67404597) has the molecular formula C22H23FN4O2 and a molecular weight of 394.45 g/mol. Its IUPAC name is 2-[3-[(5-cyclopropylpyrimidin-2-yl)-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(5-cyclopropylpyrimidin-2-yl)-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
PubChem CID67404597
Molecular FormulaC22H23FN4O2
Molecular Weight394.45 g/mol
Exact Mass394.18
IUPAC Name2-[3-[(5-cyclopropylpyrimidin-2-yl)-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
SMILESCN(c1ncc(C2CC2)cn1)C1CCc2c(c3cc(F)ccc3n2CC(=O)O)C1
InChIInChI=1S/C22H23FN4O2/c1-26(22-24-10-14(11-25-22)13-2-3-13)16-5-7-20-18(9-16)17-8-15(23)4-6-19(17)27(20)12-21(28)29/h4,6,8,10-11,13,16H,2-3,5,7,9,12H2,1H3,(H,28,29)
InChIKeyHAZWLGHUHIKWIB-UHFFFAOYSA-N
XLogP3.53
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5-cyclopropylpyrimidin-2-yl)-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The IUPAC name of 2-[3-[(5-cyclopropylpyrimidin-2-yl)-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (CID 67404597) is 2-[3-[(5-cyclopropylpyrimidin-2-yl)-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.
What is the SMILES notation for 2-[3-[(5-cyclopropylpyrimidin-2-yl)-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The canonical SMILES for 2-[3-[(5-cyclopropylpyrimidin-2-yl)-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is CN(c1ncc(C2CC2)cn1)C1CCc2c(c3cc(F)ccc3n2CC(=O)O)C1.
What is the InChIKey of 2-[3-[(5-cyclopropylpyrimidin-2-yl)-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The InChIKey is HAZWLGHUHIKWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O2/c1-26(22-24-10-14(11-25-22)13-2-3-13)16-5-7-20-18(9-16)17-8-15(23)4-6-19(17)27(20)12-21(28)29/h4,6,8,10-11,13,16H,2-3,5,7,9,12H2,1H3,(H,28,29).
What are the key properties of 2-[3-[(5-cyclopropylpyrimidin-2-yl)-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
2-[3-[(5-cyclopropylpyrimidin-2-yl)-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid has a molecular weight of 394.45 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(5-cyclopropylpyrimidin-2-yl)-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is sourced from PubChem (CID 67404597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).