N-[3,3-dimethyl-1-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methylamino]-1-oxobutan-2-yl]-7-fluoro-1-(oxan-4-ylmethyl)indazole-3-carboxamide

C26H33FN6O4 — CID 136602273

IUPACN-[3,3-dimethyl-1-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methylamino]-1-oxobutan-2-yl]-7-fluoro-1-(oxan-4-ylmethyl)indazole-3-carboxamide
SMILESCc1cc(=O)[nH]c(CNC(=O)C(NC(=O)c2nn(CC3CCOCC3)c3c(F)cccc23)C(C)(C)C)n1
InChIInChI=1S/C26H33FN6O4/c1-15-12-20(34)30-19(29-15)13-28-25(36)23(26(2,3)4)31-24(35)21-17-6-5-7-18(27)22(17)33(32-21)14-16-8-10-37-11-9-16/h5-7,12,16,23H,8-11,13-14H2,1-4H3,(H,28,36)(H,31,35)(H,29,30,34)
InChIKeyQGTOUISBHWLLPU-UHFFFAOYSA-N
MW512.59 g/mol
LogP2.45
Rot. Bonds7

About N-[3,3-dimethyl-1-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methylamino]-1-oxobutan-2-yl]-7-fluoro-1-(oxan-4-ylmethyl)indazole-3-carboxamide

N-[3,3-dimethyl-1-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methylamino]-1-oxobutan-2-yl]-7-fluoro-1-(oxan-4-ylmethyl)indazole-3-carboxamide (PubChem CID 136602273) has the molecular formula C26H33FN6O4 and a molecular weight of 512.59 g/mol. Its IUPAC name is N-[3,3-dimethyl-1-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methylamino]-1-oxobutan-2-yl]-7-fluoro-1-(oxan-4-ylmethyl)indazole-3-carboxamide.

Molecular Properties

Compound NameN-[3,3-dimethyl-1-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methylamino]-1-oxobutan-2-yl]-7-fluoro-1-(oxan-4-ylmethyl)indazole-3-carboxamide
PubChem CID136602273
Molecular FormulaC26H33FN6O4
Molecular Weight512.59 g/mol
Exact Mass512.25
IUPAC NameN-[3,3-dimethyl-1-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methylamino]-1-oxobutan-2-yl]-7-fluoro-1-(oxan-4-ylmethyl)indazole-3-carboxamide
SMILESCc1cc(=O)[nH]c(CNC(=O)C(NC(=O)c2nn(CC3CCOCC3)c3c(F)cccc23)C(C)(C)C)n1
InChIInChI=1S/C26H33FN6O4/c1-15-12-20(34)30-19(29-15)13-28-25(36)23(26(2,3)4)31-24(35)21-17-6-5-7-18(27)22(17)33(32-21)14-16-8-10-37-11-9-16/h5-7,12,16,23H,8-11,13-14H2,1-4H3,(H,28,36)(H,31,35)(H,29,30,34)
InChIKeyQGTOUISBHWLLPU-UHFFFAOYSA-N
XLogP2.45
TPSA131.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.59
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3,3-dimethyl-1-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methylamino]-1-oxobutan-2-yl]-7-fluoro-1-(oxan-4-ylmethyl)indazole-3-carboxamide?
The IUPAC name of N-[3,3-dimethyl-1-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methylamino]-1-oxobutan-2-yl]-7-fluoro-1-(oxan-4-ylmethyl)indazole-3-carboxamide (CID 136602273) is N-[3,3-dimethyl-1-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methylamino]-1-oxobutan-2-yl]-7-fluoro-1-(oxan-4-ylmethyl)indazole-3-carboxamide.
What is the SMILES notation for N-[3,3-dimethyl-1-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methylamino]-1-oxobutan-2-yl]-7-fluoro-1-(oxan-4-ylmethyl)indazole-3-carboxamide?
The canonical SMILES for N-[3,3-dimethyl-1-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methylamino]-1-oxobutan-2-yl]-7-fluoro-1-(oxan-4-ylmethyl)indazole-3-carboxamide is Cc1cc(=O)[nH]c(CNC(=O)C(NC(=O)c2nn(CC3CCOCC3)c3c(F)cccc23)C(C)(C)C)n1.
What is the InChIKey of N-[3,3-dimethyl-1-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methylamino]-1-oxobutan-2-yl]-7-fluoro-1-(oxan-4-ylmethyl)indazole-3-carboxamide?
The InChIKey is QGTOUISBHWLLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN6O4/c1-15-12-20(34)30-19(29-15)13-28-25(36)23(26(2,3)4)31-24(35)21-17-6-5-7-18(27)22(17)33(32-21)14-16-8-10-37-11-9-16/h5-7,12,16,23H,8-11,13-14H2,1-4H3,(H,28,36)(H,31,35)(H,29,30,34).
What are the key properties of N-[3,3-dimethyl-1-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methylamino]-1-oxobutan-2-yl]-7-fluoro-1-(oxan-4-ylmethyl)indazole-3-carboxamide?
N-[3,3-dimethyl-1-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methylamino]-1-oxobutan-2-yl]-7-fluoro-1-(oxan-4-ylmethyl)indazole-3-carboxamide has a molecular weight of 512.59 g/mol, XLogP of 2.45, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,3-dimethyl-1-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methylamino]-1-oxobutan-2-yl]-7-fluoro-1-(oxan-4-ylmethyl)indazole-3-carboxamide is sourced from PubChem (CID 136602273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).