6-fluoro-N-[1-[[(1S)-2-(hydroxymethyl)cyclopropyl]methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-(oxan-4-ylmethyl)indazole-3-carboxamide

C25H35FN4O4 — CID 70969884

IUPAC6-fluoro-N-[1-[[(1S)-2-(hydroxymethyl)cyclopropyl]methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-(oxan-4-ylmethyl)indazole-3-carboxamide
SMILESCC(C)(C)C(NC(=O)c1nn(CC2CCOCC2)c2cc(F)ccc12)C(=O)NC[C@H]1CC1CO
InChIInChI=1S/C25H35FN4O4/c1-25(2,3)22(24(33)27-12-16-10-17(16)14-31)28-23(32)21-19-5-4-18(26)11-20(19)30(29-21)13-15-6-8-34-9-7-15/h4-5,11,15-17,22,31H,6-10,12-14H2,1-3H3,(H,27,33)(H,28,32)/t16-,17?,22?/m1/s1
InChIKeyOSHGUFIGKHQMIX-CSZIGFGKSA-N
MW474.58 g/mol
LogP2.49
Rot. Bonds8

About 6-fluoro-N-[1-[[(1S)-2-(hydroxymethyl)cyclopropyl]methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-(oxan-4-ylmethyl)indazole-3-carboxamide

6-fluoro-N-[1-[[(1S)-2-(hydroxymethyl)cyclopropyl]methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-(oxan-4-ylmethyl)indazole-3-carboxamide (PubChem CID 70969884) has the molecular formula C25H35FN4O4 and a molecular weight of 474.58 g/mol. Its IUPAC name is 6-fluoro-N-[1-[[(1S)-2-(hydroxymethyl)cyclopropyl]methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-(oxan-4-ylmethyl)indazole-3-carboxamide.

Molecular Properties

Compound Name6-fluoro-N-[1-[[(1S)-2-(hydroxymethyl)cyclopropyl]methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-(oxan-4-ylmethyl)indazole-3-carboxamide
PubChem CID70969884
Molecular FormulaC25H35FN4O4
Molecular Weight474.58 g/mol
Exact Mass474.26
IUPAC Name6-fluoro-N-[1-[[(1S)-2-(hydroxymethyl)cyclopropyl]methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-(oxan-4-ylmethyl)indazole-3-carboxamide
SMILESCC(C)(C)C(NC(=O)c1nn(CC2CCOCC2)c2cc(F)ccc12)C(=O)NC[C@H]1CC1CO
InChIInChI=1S/C25H35FN4O4/c1-25(2,3)22(24(33)27-12-16-10-17(16)14-31)28-23(32)21-19-5-4-18(26)11-20(19)30(29-21)13-15-6-8-34-9-7-15/h4-5,11,15-17,22,31H,6-10,12-14H2,1-3H3,(H,27,33)(H,28,32)/t16-,17?,22?/m1/s1
InChIKeyOSHGUFIGKHQMIX-CSZIGFGKSA-N
XLogP2.49
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[1-[[(1S)-2-(hydroxymethyl)cyclopropyl]methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-(oxan-4-ylmethyl)indazole-3-carboxamide?
The IUPAC name of 6-fluoro-N-[1-[[(1S)-2-(hydroxymethyl)cyclopropyl]methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-(oxan-4-ylmethyl)indazole-3-carboxamide (CID 70969884) is 6-fluoro-N-[1-[[(1S)-2-(hydroxymethyl)cyclopropyl]methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-(oxan-4-ylmethyl)indazole-3-carboxamide.
What is the SMILES notation for 6-fluoro-N-[1-[[(1S)-2-(hydroxymethyl)cyclopropyl]methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-(oxan-4-ylmethyl)indazole-3-carboxamide?
The canonical SMILES for 6-fluoro-N-[1-[[(1S)-2-(hydroxymethyl)cyclopropyl]methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-(oxan-4-ylmethyl)indazole-3-carboxamide is CC(C)(C)C(NC(=O)c1nn(CC2CCOCC2)c2cc(F)ccc12)C(=O)NC[C@H]1CC1CO.
What is the InChIKey of 6-fluoro-N-[1-[[(1S)-2-(hydroxymethyl)cyclopropyl]methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-(oxan-4-ylmethyl)indazole-3-carboxamide?
The InChIKey is OSHGUFIGKHQMIX-CSZIGFGKSA-N. The full InChI is InChI=1S/C25H35FN4O4/c1-25(2,3)22(24(33)27-12-16-10-17(16)14-31)28-23(32)21-19-5-4-18(26)11-20(19)30(29-21)13-15-6-8-34-9-7-15/h4-5,11,15-17,22,31H,6-10,12-14H2,1-3H3,(H,27,33)(H,28,32)/t16-,17?,22?/m1/s1.
What are the key properties of 6-fluoro-N-[1-[[(1S)-2-(hydroxymethyl)cyclopropyl]methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-(oxan-4-ylmethyl)indazole-3-carboxamide?
6-fluoro-N-[1-[[(1S)-2-(hydroxymethyl)cyclopropyl]methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-(oxan-4-ylmethyl)indazole-3-carboxamide has a molecular weight of 474.58 g/mol, XLogP of 2.49, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-[1-[[(1S)-2-(hydroxymethyl)cyclopropyl]methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-(oxan-4-ylmethyl)indazole-3-carboxamide is sourced from PubChem (CID 70969884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).