N-(2-amino-2-oxoethyl)-1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]-3-(1-hydroxyethyl)-N-methylindazole-6-carboxamide

C24H23FN6O3 — CID 118662740

IUPACN-(2-amino-2-oxoethyl)-1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]-3-(1-hydroxyethyl)-N-methylindazole-6-carboxamide
SMILESCc1ccc(F)c(-c2cnc(-n3nc(C(C)O)c4ccc(C(=O)N(C)CC(N)=O)cc43)nc2)c1
InChIInChI=1S/C24H23FN6O3/c1-13-4-7-19(25)18(8-13)16-10-27-24(28-11-16)31-20-9-15(23(34)30(3)12-21(26)33)5-6-17(20)22(29-31)14(2)32/h4-11,14,32H,12H2,1-3H3,(H2,26,33)
InChIKeyLBSPPHUYZVDXAE-UHFFFAOYSA-N
MW462.49 g/mol
LogP2.54
Rot. Bonds6

About N-(2-amino-2-oxoethyl)-1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]-3-(1-hydroxyethyl)-N-methylindazole-6-carboxamide

N-(2-amino-2-oxoethyl)-1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]-3-(1-hydroxyethyl)-N-methylindazole-6-carboxamide (PubChem CID 118662740) has the molecular formula C24H23FN6O3 and a molecular weight of 462.49 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]-3-(1-hydroxyethyl)-N-methylindazole-6-carboxamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]-3-(1-hydroxyethyl)-N-methylindazole-6-carboxamide
PubChem CID118662740
Molecular FormulaC24H23FN6O3
Molecular Weight462.49 g/mol
Exact Mass462.18
IUPAC NameN-(2-amino-2-oxoethyl)-1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]-3-(1-hydroxyethyl)-N-methylindazole-6-carboxamide
SMILESCc1ccc(F)c(-c2cnc(-n3nc(C(C)O)c4ccc(C(=O)N(C)CC(N)=O)cc43)nc2)c1
InChIInChI=1S/C24H23FN6O3/c1-13-4-7-19(25)18(8-13)16-10-27-24(28-11-16)31-20-9-15(23(34)30(3)12-21(26)33)5-6-17(20)22(29-31)14(2)32/h4-11,14,32H,12H2,1-3H3,(H2,26,33)
InChIKeyLBSPPHUYZVDXAE-UHFFFAOYSA-N
XLogP2.54
TPSA127.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.49
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 87056204
2-(3-{6-amino-2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-2-(hydroxymethyl)phenyl)-6-cyclopropyl-8-fluoroisoquinolin-1 (2H)-one
CID 117948653
2-[3-[6-Amino-2-[[1-(cyclopropylmethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
CID 121468960
2-[3-[6-Amino-2-[[1-[1-(hydroxymethyl)cyclopropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
CID 121468962
2-[3-[6-Amino-2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
CID 121468963
2-[3-[6-Amino-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
CID 121468964
2-[3-[2-[(5-Acetyl-1-methylpyrrol-3-yl)amino]-6-aminopyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
CID 121468978
2-[3-[6-Amino-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
CID 121481190
2-[3-[6-Amino-2-[(1-tert-butylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
CID 145964675
2-[3-[6-Amino-2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
CID 145978513
5-tert-Butyl-2-(2-(hydroxymethyl)-3-(1-methyl-6-oxo-5-(pyrimidin-4-ylamino)-1,6-dihydropyridin-3-yl)phenyl)isoindolin-1-one
CID 56928445
2-[3-[6-Amino-2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
CID 121468974

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]-3-(1-hydroxyethyl)-N-methylindazole-6-carboxamide?
The IUPAC name of N-(2-amino-2-oxoethyl)-1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]-3-(1-hydroxyethyl)-N-methylindazole-6-carboxamide (CID 118662740) is N-(2-amino-2-oxoethyl)-1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]-3-(1-hydroxyethyl)-N-methylindazole-6-carboxamide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]-3-(1-hydroxyethyl)-N-methylindazole-6-carboxamide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]-3-(1-hydroxyethyl)-N-methylindazole-6-carboxamide is Cc1ccc(F)c(-c2cnc(-n3nc(C(C)O)c4ccc(C(=O)N(C)CC(N)=O)cc43)nc2)c1.
What is the InChIKey of N-(2-amino-2-oxoethyl)-1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]-3-(1-hydroxyethyl)-N-methylindazole-6-carboxamide?
The InChIKey is LBSPPHUYZVDXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6O3/c1-13-4-7-19(25)18(8-13)16-10-27-24(28-11-16)31-20-9-15(23(34)30(3)12-21(26)33)5-6-17(20)22(29-31)14(2)32/h4-11,14,32H,12H2,1-3H3,(H2,26,33).
What are the key properties of N-(2-amino-2-oxoethyl)-1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]-3-(1-hydroxyethyl)-N-methylindazole-6-carboxamide?
N-(2-amino-2-oxoethyl)-1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]-3-(1-hydroxyethyl)-N-methylindazole-6-carboxamide has a molecular weight of 462.49 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]-3-(1-hydroxyethyl)-N-methylindazole-6-carboxamide is sourced from PubChem (CID 118662740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).