N-(2-amino-2-oxoethyl)-1-[5-[2-fluoro-5-(2-hydroxypropan-2-yl)phenyl]pyrimidin-2-yl]-N,3-dimethylindazole-6-carboxamide

C25H25FN6O3 — CID 118662699

IUPACN-(2-amino-2-oxoethyl)-1-[5-[2-fluoro-5-(2-hydroxypropan-2-yl)phenyl]pyrimidin-2-yl]-N,3-dimethylindazole-6-carboxamide
SMILESCc1nn(-c2ncc(-c3cc(C(C)(C)O)ccc3F)cn2)c2cc(C(=O)N(C)CC(N)=O)ccc12
InChIInChI=1S/C25H25FN6O3/c1-14-18-7-5-15(23(34)31(4)13-22(27)33)9-21(18)32(30-14)24-28-11-16(12-29-24)19-10-17(25(2,3)35)6-8-20(19)26/h5-12,35H,13H2,1-4H3,(H2,27,33)
InChIKeyKWZXFQPSQBAYMC-UHFFFAOYSA-N
MW476.51 g/mol
LogP2.71
Rot. Bonds6

About N-(2-amino-2-oxoethyl)-1-[5-[2-fluoro-5-(2-hydroxypropan-2-yl)phenyl]pyrimidin-2-yl]-N,3-dimethylindazole-6-carboxamide

N-(2-amino-2-oxoethyl)-1-[5-[2-fluoro-5-(2-hydroxypropan-2-yl)phenyl]pyrimidin-2-yl]-N,3-dimethylindazole-6-carboxamide (PubChem CID 118662699) has the molecular formula C25H25FN6O3 and a molecular weight of 476.51 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-1-[5-[2-fluoro-5-(2-hydroxypropan-2-yl)phenyl]pyrimidin-2-yl]-N,3-dimethylindazole-6-carboxamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-1-[5-[2-fluoro-5-(2-hydroxypropan-2-yl)phenyl]pyrimidin-2-yl]-N,3-dimethylindazole-6-carboxamide
PubChem CID118662699
Molecular FormulaC25H25FN6O3
Molecular Weight476.51 g/mol
Exact Mass476.20
IUPAC NameN-(2-amino-2-oxoethyl)-1-[5-[2-fluoro-5-(2-hydroxypropan-2-yl)phenyl]pyrimidin-2-yl]-N,3-dimethylindazole-6-carboxamide
SMILESCc1nn(-c2ncc(-c3cc(C(C)(C)O)ccc3F)cn2)c2cc(C(=O)N(C)CC(N)=O)ccc12
InChIInChI=1S/C25H25FN6O3/c1-14-18-7-5-15(23(34)31(4)13-22(27)33)9-21(18)32(30-14)24-28-11-16(12-29-24)19-10-17(25(2,3)35)6-8-20(19)26/h5-12,35H,13H2,1-4H3,(H2,27,33)
InChIKeyKWZXFQPSQBAYMC-UHFFFAOYSA-N
XLogP2.71
TPSA127.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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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
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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-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
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CID 146386401
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5-tert-Butyl-2-(2-(hydroxymethyl)-3-(1-methyl-6-oxo-5-(pyrimidin-4-ylamino)-1,6-dihydropyridin-3-yl)phenyl)isoindolin-1-one
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2-[3-[6-Amino-2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
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US8785489, 4-[({[1-methyl-5-(2-pyrimidin-4-yl-1H-indol-5-yl)-1H-pyrazol-3-yl]carbonyl}amino)methyl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-1-[5-[2-fluoro-5-(2-hydroxypropan-2-yl)phenyl]pyrimidin-2-yl]-N,3-dimethylindazole-6-carboxamide?
The IUPAC name of N-(2-amino-2-oxoethyl)-1-[5-[2-fluoro-5-(2-hydroxypropan-2-yl)phenyl]pyrimidin-2-yl]-N,3-dimethylindazole-6-carboxamide (CID 118662699) is N-(2-amino-2-oxoethyl)-1-[5-[2-fluoro-5-(2-hydroxypropan-2-yl)phenyl]pyrimidin-2-yl]-N,3-dimethylindazole-6-carboxamide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-1-[5-[2-fluoro-5-(2-hydroxypropan-2-yl)phenyl]pyrimidin-2-yl]-N,3-dimethylindazole-6-carboxamide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-1-[5-[2-fluoro-5-(2-hydroxypropan-2-yl)phenyl]pyrimidin-2-yl]-N,3-dimethylindazole-6-carboxamide is Cc1nn(-c2ncc(-c3cc(C(C)(C)O)ccc3F)cn2)c2cc(C(=O)N(C)CC(N)=O)ccc12.
What is the InChIKey of N-(2-amino-2-oxoethyl)-1-[5-[2-fluoro-5-(2-hydroxypropan-2-yl)phenyl]pyrimidin-2-yl]-N,3-dimethylindazole-6-carboxamide?
The InChIKey is KWZXFQPSQBAYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O3/c1-14-18-7-5-15(23(34)31(4)13-22(27)33)9-21(18)32(30-14)24-28-11-16(12-29-24)19-10-17(25(2,3)35)6-8-20(19)26/h5-12,35H,13H2,1-4H3,(H2,27,33).
What are the key properties of N-(2-amino-2-oxoethyl)-1-[5-[2-fluoro-5-(2-hydroxypropan-2-yl)phenyl]pyrimidin-2-yl]-N,3-dimethylindazole-6-carboxamide?
N-(2-amino-2-oxoethyl)-1-[5-[2-fluoro-5-(2-hydroxypropan-2-yl)phenyl]pyrimidin-2-yl]-N,3-dimethylindazole-6-carboxamide has a molecular weight of 476.51 g/mol, XLogP of 2.71, 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-(2-hydroxypropan-2-yl)phenyl]pyrimidin-2-yl]-N,3-dimethylindazole-6-carboxamide is sourced from PubChem (CID 118662699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).