N-(5-tert-butyl-1H-pyrazol-3-yl)-4-fluoro-5-[6-(methylaminomethyl)pyrimidin-4-yl]oxy-2,3-dihydroindole-1-carboxamide

C22H26FN7O2 — CID 71181695

IUPACN-(5-tert-butyl-1H-pyrazol-3-yl)-4-fluoro-5-[6-(methylaminomethyl)pyrimidin-4-yl]oxy-2,3-dihydroindole-1-carboxamide
SMILESCNCc1cc(Oc2ccc3c(c2F)CCN3C(=O)Nc2cc(C(C)(C)C)[nH]n2)ncn1
InChIInChI=1S/C22H26FN7O2/c1-22(2,3)17-10-18(29-28-17)27-21(31)30-8-7-14-15(30)5-6-16(20(14)23)32-19-9-13(11-24-4)25-12-26-19/h5-6,9-10,12,24H,7-8,11H2,1-4H3,(H2,27,28,29,31)
InChIKeyNIIARPHFHFTWOI-UHFFFAOYSA-N
MW439.50 g/mol
LogP3.74
Rot. Bonds5

About N-(5-tert-butyl-1H-pyrazol-3-yl)-4-fluoro-5-[6-(methylaminomethyl)pyrimidin-4-yl]oxy-2,3-dihydroindole-1-carboxamide

N-(5-tert-butyl-1H-pyrazol-3-yl)-4-fluoro-5-[6-(methylaminomethyl)pyrimidin-4-yl]oxy-2,3-dihydroindole-1-carboxamide (PubChem CID 71181695) has the molecular formula C22H26FN7O2 and a molecular weight of 439.50 g/mol. Its IUPAC name is N-(5-tert-butyl-1H-pyrazol-3-yl)-4-fluoro-5-[6-(methylaminomethyl)pyrimidin-4-yl]oxy-2,3-dihydroindole-1-carboxamide.

Molecular Properties

Compound NameN-(5-tert-butyl-1H-pyrazol-3-yl)-4-fluoro-5-[6-(methylaminomethyl)pyrimidin-4-yl]oxy-2,3-dihydroindole-1-carboxamide
PubChem CID71181695
Molecular FormulaC22H26FN7O2
Molecular Weight439.50 g/mol
Exact Mass439.21
IUPAC NameN-(5-tert-butyl-1H-pyrazol-3-yl)-4-fluoro-5-[6-(methylaminomethyl)pyrimidin-4-yl]oxy-2,3-dihydroindole-1-carboxamide
SMILESCNCc1cc(Oc2ccc3c(c2F)CCN3C(=O)Nc2cc(C(C)(C)C)[nH]n2)ncn1
InChIInChI=1S/C22H26FN7O2/c1-22(2,3)17-10-18(29-28-17)27-21(31)30-8-7-14-15(30)5-6-16(20(14)23)32-19-9-13(11-24-4)25-12-26-19/h5-6,9-10,12,24H,7-8,11H2,1-4H3,(H2,27,28,29,31)
InChIKeyNIIARPHFHFTWOI-UHFFFAOYSA-N
XLogP3.74
TPSA108.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-1H-pyrazol-3-yl)-4-fluoro-5-[6-(methylaminomethyl)pyrimidin-4-yl]oxy-2,3-dihydroindole-1-carboxamide?
The IUPAC name of N-(5-tert-butyl-1H-pyrazol-3-yl)-4-fluoro-5-[6-(methylaminomethyl)pyrimidin-4-yl]oxy-2,3-dihydroindole-1-carboxamide (CID 71181695) is N-(5-tert-butyl-1H-pyrazol-3-yl)-4-fluoro-5-[6-(methylaminomethyl)pyrimidin-4-yl]oxy-2,3-dihydroindole-1-carboxamide.
What is the SMILES notation for N-(5-tert-butyl-1H-pyrazol-3-yl)-4-fluoro-5-[6-(methylaminomethyl)pyrimidin-4-yl]oxy-2,3-dihydroindole-1-carboxamide?
The canonical SMILES for N-(5-tert-butyl-1H-pyrazol-3-yl)-4-fluoro-5-[6-(methylaminomethyl)pyrimidin-4-yl]oxy-2,3-dihydroindole-1-carboxamide is CNCc1cc(Oc2ccc3c(c2F)CCN3C(=O)Nc2cc(C(C)(C)C)[nH]n2)ncn1.
What is the InChIKey of N-(5-tert-butyl-1H-pyrazol-3-yl)-4-fluoro-5-[6-(methylaminomethyl)pyrimidin-4-yl]oxy-2,3-dihydroindole-1-carboxamide?
The InChIKey is NIIARPHFHFTWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN7O2/c1-22(2,3)17-10-18(29-28-17)27-21(31)30-8-7-14-15(30)5-6-16(20(14)23)32-19-9-13(11-24-4)25-12-26-19/h5-6,9-10,12,24H,7-8,11H2,1-4H3,(H2,27,28,29,31).
What are the key properties of N-(5-tert-butyl-1H-pyrazol-3-yl)-4-fluoro-5-[6-(methylaminomethyl)pyrimidin-4-yl]oxy-2,3-dihydroindole-1-carboxamide?
N-(5-tert-butyl-1H-pyrazol-3-yl)-4-fluoro-5-[6-(methylaminomethyl)pyrimidin-4-yl]oxy-2,3-dihydroindole-1-carboxamide has a molecular weight of 439.50 g/mol, XLogP of 3.74, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-1H-pyrazol-3-yl)-4-fluoro-5-[6-(methylaminomethyl)pyrimidin-4-yl]oxy-2,3-dihydroindole-1-carboxamide is sourced from PubChem (CID 71181695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).